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(periodic ) 180 SB 1339 1752 192 (\(crystals, ) 198 SB 1537 1752 109 (slabs ) 115 SB 1652 1752 84 (and ) 90 SB 1742 1752 211 (polymers\) ) 217 SB 1959 1752 71 (and) 71 SB 300 1809 1220 (non-periodic systems \(atoms and molecules\), we have used a ) 1221 SB 1521 1809 69 (set ) 70 SB 1591 1809 54 (of ) 55 SB 1646 1809 179 (eighteen ) 180 SB 1826 1809 167 (systems ) 168 SB 1994 1809 36 (in) 36 SB 300 1866 74 (the ) 77 SB 377 1866 221 (calibration ) 224 SB 601 1866 194 (including ) 197 SB 798 1866 139 (closed ) 142 SB 940 1866 84 (and ) 87 SB 1027 1866 216 (open-shell ) 219 SB 1246 1866 145 (atoms, ) 149 SB 1395 1866 223 (molecules, ) 227 SB 1622 1866 207 (polymers, ) 211 SB 1833 1866 122 (slabs, ) 126 SB 1959 1866 71 (and) 71 SB 300 1923 193 (covalent, ) 198 SB 498 1923 216 (semi-ionic ) 221 SB 719 1923 84 (and ) 89 SB 808 1923 109 (ionic ) 114 SB 922 1923 175 (crystals. ) 180 SB 1102 1923 124 (Table ) 129 SB 1231 1923 38 (1 ) 43 SB 1274 1923 191 (identifies ) 196 SB 1470 1923 115 (these ) 121 SB 1591 1923 167 (systems ) 173 SB 1764 1923 84 (and ) 90 SB 1854 1923 74 (the ) 80 SB 1934 1923 96 (basis) 96 SB 300 1980 88 (sets ) 91 SB 391 1980 117 (used. ) 121 SB 512 1980 83 (For ) 87 SB 599 1980 132 (atoms ) 136 SB 735 1980 84 (and ) 88 SB 823 1980 210 (molecules ) 214 SB 1037 1980 71 (we ) 75 SB 1112 1980 79 (use ) 83 SB 1195 1980 158 (various ) 162 SB 1357 1980 182 (standard ) 186 SB 1543 1980 101 (sets, ) 105 SB 1648 1980 119 (while ) 123 SB 1771 1980 119 (those ) 123 SB 1894 1980 71 (for ) 75 SB 1969 1980 61 (the) 61 SB 300 2037 213 (crystalline ) 224 SB 524 2037 246 (calculations ) 257 SB 781 2037 105 (have ) 116 SB 897 2037 35 (a ) 46 SB 943 2037 144 (similar ) 155 SB 1098 2037 190 (structure ) 201 SB 1299 2037 54 (to ) 65 SB 1364 2037 182 (standard ) 193 SB 1557 2037 208 (molecular ) 219 SB 1776 2037 88 (sets ) 99 SB 1875 2037 103 (such ) 114 SB 1989 2037 41 (as) 41 SB 300 2094 186 (STO-3G ) 187 SB 487 2094 84 (and ) 85 SB 572 2094 128 (6-21G) 128 SB 32 0 0 31 31 0 0 0 28 /Times-Roman /font32 ANSIFont font 700 2088 40 (26 ) 40 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 740 2094 13 ( ) 14 SB 754 2094 84 (and ) 85 SB 839 2094 71 (we ) 72 SB 911 2094 96 (thus ) 97 SB 1008 2094 79 (use ) 80 SB 1088 2094 74 (the ) 75 SB 1163 2094 113 (same ) 114 SB 1277 2094 190 (notation. ) 191 SB 1468 2094 90 (The ) 91 SB 1559 2094 213 (crystalline ) 214 SB 1773 2094 88 (sets ) 90 SB 1863 2094 104 (used ) 106 SB 1969 2094 61 (are) 61 SB 300 2151 515 (published in references 27) 515 SB 815 2151 147 ( and 28) 147 SB 962 2151 13 (.) 13 SB EJ RS %%PageTrailer SS 0 0 25 25 777 1169 300 SM 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 50 57 1140 73 CB 1140 73 50 (16) 50 SB gr 128 128 128 fC /fm 256 def 2 2 337 282 B 1 F n /fm 256 def 2 2 337 282 B 1 F n /fm 256 def 219 2 340 282 B 1 F n /fm 256 def 2 2 560 282 B 1 F n /fm 256 def 294 2 563 282 B 1 F n /fm 256 def 2 2 858 282 B 1 F n /fm 256 def 757 2 861 282 B 1 F n /fm 256 def 2 2 1619 282 B 1 F n /fm 256 def 366 2 1622 282 B 1 F n /fm 256 def 2 2 1989 282 B 1 F n /fm 256 def 2 2 1989 282 B 1 F n /fm 256 def 2 56 337 285 B 1 F n /fm 256 def 2 56 560 285 B 1 F n /fm 256 def 2 56 858 285 B 1 F n /fm 256 def 2 56 1619 285 B 1 F n /fm 256 def 2 56 1989 285 B 1 F n 102 102 102 fC /fm 256 def 219 56 340 285 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 220 60 340 282 CB 375 285 152 (System) 152 SB gr 102 102 102 fC /fm 256 def 294 56 563 285 B 1 F n 255 255 255 fC gs 295 60 563 282 CB 596 285 230 (periodicity) 230 SB gr 102 102 102 fC /fm 256 def 757 56 861 285 B 1 F n 255 255 255 fC gs 758 60 861 282 CB 1153 285 176 (basis set) 176 SB gr 102 102 102 fC /fm 256 def 366 56 1622 285 B 1 F n 255 255 255 fC gs 367 60 1622 282 CB 1696 285 220 (conditions) 220 SB gr 128 128 128 fC /fm 256 def 2 2 337 342 B 1 F n /fm 256 def 219 2 340 342 B 1 F n /fm 256 def 2 2 560 342 B 1 F n /fm 256 def 294 2 563 342 B 1 F n /fm 256 def 2 2 858 342 B 1 F n /fm 256 def 757 2 861 342 B 1 F n /fm 256 def 2 2 1619 342 B 1 F n /fm 256 def 366 2 1622 342 B 1 F n /fm 256 def 2 2 1989 342 B 1 F n /fm 256 def 2 56 337 345 B 1 F n /fm 256 def 2 56 560 345 B 1 F n /fm 256 def 2 56 858 345 B 1 F n /fm 256 def 2 56 1619 345 B 1 F n /fm 256 def 2 56 1989 345 B 1 F n /fm 256 def 2 2 337 402 B 1 F n /fm 256 def 219 2 340 402 B 1 F n /fm 256 def 2 2 560 402 B 1 F n /fm 256 def 294 2 563 402 B 1 F n /fm 256 def 2 2 858 402 B 1 F n /fm 256 def 757 2 861 402 B 1 F n /fm 256 def 2 2 1619 402 B 1 F n /fm 256 def 366 2 1622 402 B 1 F n /fm 256 def 2 2 1989 402 B 1 F n /fm 256 def 2 56 337 405 B 1 F n /fm 256 def 2 56 560 405 B 1 F n /fm 256 def 2 56 858 405 B 1 F n /fm 256 def 2 56 1619 405 B 1 F n /fm 256 def 2 56 1989 405 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 220 60 340 402 CB 423 405 55 (Be) 55 SB gr gs 295 60 563 402 CB 661 405 100 (atom) 100 SB gr gs 758 60 861 402 CB 1100 405 281 (Dunning \(9/5\)) 281 SB gr gs 367 60 1622 402 CB 1773 405 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 462 B 1 F n /fm 256 def 219 2 340 462 B 1 F n /fm 256 def 2 2 560 462 B 1 F n /fm 256 def 294 2 563 462 B 1 F n /fm 256 def 2 2 858 462 B 1 F n /fm 256 def 757 2 861 462 B 1 F n /fm 256 def 2 2 1619 462 B 1 F n /fm 256 def 366 2 1622 462 B 1 F n /fm 256 def 2 2 1989 462 B 1 F n /fm 256 def 2 56 337 465 B 1 F n /fm 256 def 2 56 560 465 B 1 F n /fm 256 def 2 56 858 465 B 1 F n /fm 256 def 2 56 1619 465 B 1 F n /fm 256 def 2 56 1989 465 B 1 F n 0 0 0 fC gs 220 60 340 462 CB 423 465 55 (Ca) 55 SB gr gs 295 60 563 462 CB 661 465 100 (atom) 100 SB gr gs 758 60 861 462 CB 1100 465 281 (Dunning \(9/5\)) 281 SB gr gs 367 60 1622 462 CB 1661 465 291 (AE, open shell) 291 SB gr 128 128 128 fC /fm 256 def 2 2 337 522 B 1 F n /fm 256 def 219 2 340 522 B 1 F n /fm 256 def 2 2 560 522 B 1 F n /fm 256 def 294 2 563 522 B 1 F n /fm 256 def 2 2 858 522 B 1 F n /fm 256 def 757 2 861 522 B 1 F n /fm 256 def 2 2 1619 522 B 1 F n /fm 256 def 366 2 1622 522 B 1 F n /fm 256 def 2 2 1989 522 B 1 F n /fm 256 def 2 56 337 525 B 1 F n /fm 256 def 2 56 560 525 B 1 F n /fm 256 def 2 56 858 525 B 1 F n /fm 256 def 2 56 1619 525 B 1 F n /fm 256 def 2 56 1989 525 B 1 F n 0 0 0 fC gs 220 60 340 522 CB 416 525 69 (CO) 69 SB gr gs 295 60 563 522 CB 622 525 178 (molecule) 178 SB gr gs 758 60 861 522 CB 1154 525 173 (STO-3G) 173 SB gr gs 367 60 1622 522 CB 1773 525 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 582 B 1 F n /fm 256 def 219 2 340 582 B 1 F n /fm 256 def 2 2 560 582 B 1 F n /fm 256 def 294 2 563 582 B 1 F n /fm 256 def 2 2 858 582 B 1 F n /fm 256 def 757 2 861 582 B 1 F n /fm 256 def 2 2 1619 582 B 1 F n /fm 256 def 366 2 1622 582 B 1 F n /fm 256 def 2 2 1989 582 B 1 F n /fm 256 def 2 56 337 585 B 1 F n /fm 256 def 2 56 560 585 B 1 F n /fm 256 def 2 56 858 585 B 1 F n /fm 256 def 2 56 1619 585 B 1 F n /fm 256 def 2 56 1989 585 B 1 F n 0 0 0 fC gs 220 60 340 582 CB 410 585 69 (CH) 69 SB gr 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font gs 220 60 340 582 CB 479 611 12 (4) 12 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 295 60 563 582 CB 622 585 178 (molecule) 178 SB gr gs 758 60 861 582 CB 1154 585 173 (STO-3G) 173 SB gr gs 367 60 1622 582 CB 1773 585 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 642 B 1 F n /fm 256 def 219 2 340 642 B 1 F n /fm 256 def 2 2 560 642 B 1 F n /fm 256 def 294 2 563 642 B 1 F n /fm 256 def 2 2 858 642 B 1 F n /fm 256 def 757 2 861 642 B 1 F n /fm 256 def 2 2 1619 642 B 1 F n /fm 256 def 366 2 1622 642 B 1 F n /fm 256 def 2 2 1989 642 B 1 F n /fm 256 def 2 56 337 645 B 1 F n /fm 256 def 2 56 560 645 B 1 F n /fm 256 def 2 56 858 645 B 1 F n /fm 256 def 2 56 1619 645 B 1 F n /fm 256 def 2 56 1989 645 B 1 F n 0 0 0 fC gs 220 60 340 642 CB 408 645 86 (urea) 86 SB gr gs 295 60 563 642 CB 622 645 178 (molecule) 178 SB gr gs 758 60 861 642 CB 1164 645 153 (6-21G*) 153 SB gr gs 367 60 1622 642 CB 1773 645 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 702 B 1 F n /fm 256 def 219 2 340 702 B 1 F n /fm 256 def 2 2 560 702 B 1 F n /fm 256 def 294 2 563 702 B 1 F n /fm 256 def 2 2 858 702 B 1 F n /fm 256 def 757 2 861 702 B 1 F n /fm 256 def 2 2 1619 702 B 1 F n /fm 256 def 366 2 1622 702 B 1 F n /fm 256 def 2 2 1989 702 B 1 F n /fm 256 def 2 56 337 705 B 1 F n /fm 256 def 2 56 560 705 B 1 F n /fm 256 def 2 56 858 705 B 1 F n /fm 256 def 2 56 1619 705 B 1 F n /fm 256 def 2 56 1989 705 B 1 F n 0 0 0 fC gs 220 60 340 702 CB 416 705 69 (LiF) 69 SB gr gs 295 60 563 702 CB 622 705 178 (molecule) 178 SB gr gs 758 60 861 702 CB 1026 705 430 (Li: 6-1G*; F: 7-311G) 430 SB gr gs 367 60 1622 702 CB 1773 705 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 762 B 1 F n /fm 256 def 219 2 340 762 B 1 F n /fm 256 def 2 2 560 762 B 1 F n /fm 256 def 294 2 563 762 B 1 F n /fm 256 def 2 2 858 762 B 1 F n /fm 256 def 757 2 861 762 B 1 F n /fm 256 def 2 2 1619 762 B 1 F n /fm 256 def 366 2 1622 762 B 1 F n /fm 256 def 2 2 1989 762 B 1 F n /fm 256 def 2 56 337 765 B 1 F n /fm 256 def 2 56 560 765 B 1 F n /fm 256 def 2 56 858 765 B 1 F n /fm 256 def 2 56 1619 765 B 1 F n /fm 256 def 2 56 1989 765 B 1 F n 0 0 0 fC gs 220 60 340 762 CB 419 765 64 (SN) 64 SB gr gs 295 60 563 762 CB 630 765 162 (polymer) 162 SB gr gs 758 60 861 762 CB 1142 765 198 (STO-3G*) 198 SB gr gs 367 60 1622 762 CB 1773 765 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 822 B 1 F n /fm 256 def 219 2 340 822 B 1 F n /fm 256 def 2 2 560 822 B 1 F n /fm 256 def 294 2 563 822 B 1 F n /fm 256 def 2 2 858 822 B 1 F n /fm 256 def 757 2 861 822 B 1 F n /fm 256 def 2 2 1619 822 B 1 F n /fm 256 def 366 2 1622 822 B 1 F n /fm 256 def 2 2 1989 822 B 1 F n /fm 256 def 2 56 337 825 B 1 F n /fm 256 def 2 56 560 825 B 1 F n /fm 256 def 2 56 858 825 B 1 F n /fm 256 def 2 56 1619 825 B 1 F n /fm 256 def 2 56 1989 825 B 1 F n 0 0 0 fC gs 220 60 340 822 CB 430 825 42 (Li) 42 SB gr gs 295 60 563 822 CB 630 825 162 (polymer) 162 SB gr gs 758 60 861 822 CB 1177 825 128 (3-1G*) 128 SB gr gs 367 60 1622 822 CB 1654 825 304 (AE, open shell.) 304 SB gr 128 128 128 fC /fm 256 def 2 2 337 882 B 1 F n /fm 256 def 219 2 340 882 B 1 F n /fm 256 def 2 2 560 882 B 1 F n /fm 256 def 294 2 563 882 B 1 F n /fm 256 def 2 2 858 882 B 1 F n /fm 256 def 757 2 861 882 B 1 F n /fm 256 def 2 2 1619 882 B 1 F n /fm 256 def 366 2 1622 882 B 1 F n /fm 256 def 2 2 1989 882 B 1 F n /fm 256 def 2 56 337 885 B 1 F n /fm 256 def 2 56 560 885 B 1 F n /fm 256 def 2 56 858 885 B 1 F n /fm 256 def 2 56 1619 885 B 1 F n /fm 256 def 2 56 1989 885 B 1 F n 0 0 0 fC gs 220 60 340 882 CB 397 885 47 (Al) 47 SB gr 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font gs 220 60 340 882 CB 444 911 12 (2) 12 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 220 60 340 882 CB 456 885 36 (O) 36 SB gr 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font gs 220 60 340 882 CB 492 911 12 (3) 12 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 295 60 563 882 CB 673 885 77 (slab) 77 SB gr gs 758 60 861 882 CB 1164 885 153 (6-21G*) 153 SB gr gs 367 60 1622 882 CB 1773 885 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 942 B 1 F n /fm 256 def 219 2 340 942 B 1 F n /fm 256 def 2 2 560 942 B 1 F n /fm 256 def 294 2 563 942 B 1 F n /fm 256 def 2 2 858 942 B 1 F n /fm 256 def 757 2 861 942 B 1 F n /fm 256 def 2 2 1619 942 B 1 F n /fm 256 def 366 2 1622 942 B 1 F n /fm 256 def 2 2 1989 942 B 1 F n /fm 256 def 2 56 337 945 B 1 F n /fm 256 def 2 56 560 945 B 1 F n /fm 256 def 2 56 858 945 B 1 F n /fm 256 def 2 56 1619 945 B 1 F n /fm 256 def 2 56 1989 945 B 1 F n 0 0 0 fC gs 220 60 340 942 CB 416 945 69 (LiF) 69 SB gr gs 295 60 563 942 CB 673 945 77 (slab) 77 SB gr gs 758 60 861 942 CB 1026 945 430 (Li: 6-1G*; F: 7-311G) 430 SB gr gs 367 60 1622 942 CB 1773 945 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1002 B 1 F n /fm 256 def 219 2 340 1002 B 1 F n /fm 256 def 2 2 560 1002 B 1 F n /fm 256 def 294 2 563 1002 B 1 F n /fm 256 def 2 2 858 1002 B 1 F n /fm 256 def 757 2 861 1002 B 1 F n /fm 256 def 2 2 1619 1002 B 1 F n /fm 256 def 366 2 1622 1002 B 1 F n /fm 256 def 2 2 1989 1002 B 1 F n /fm 256 def 2 56 337 1005 B 1 F n /fm 256 def 2 56 560 1005 B 1 F n /fm 256 def 2 56 858 1005 B 1 F n /fm 256 def 2 56 1619 1005 B 1 F n /fm 256 def 2 56 1989 1005 B 1 F n 0 0 0 fC gs 220 60 340 1002 CB 431 1005 40 (Si) 40 SB gr gs 295 60 563 1002 CB 646 1005 130 (crystal) 130 SB gr gs 758 60 861 1002 CB 1154 1005 173 (STO-2G) 173 SB gr gs 367 60 1622 1002 CB 1773 1005 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1062 B 1 F n /fm 256 def 219 2 340 1062 B 1 F n /fm 256 def 2 2 560 1062 B 1 F n /fm 256 def 294 2 563 1062 B 1 F n /fm 256 def 2 2 858 1062 B 1 F n /fm 256 def 757 2 861 1062 B 1 F n /fm 256 def 2 2 1619 1062 B 1 F n /fm 256 def 366 2 1622 1062 B 1 F n /fm 256 def 2 2 1989 1062 B 1 F n /fm 256 def 2 56 337 1065 B 1 F n /fm 256 def 2 56 560 1065 B 1 F n /fm 256 def 2 56 858 1065 B 1 F n /fm 256 def 2 56 1619 1065 B 1 F n /fm 256 def 2 56 1989 1065 B 1 F n 0 0 0 fC gs 220 60 340 1062 CB 431 1065 40 (Si) 40 SB gr gs 295 60 563 1062 CB 646 1065 130 (crystal) 130 SB gr gs 758 60 861 1062 CB 1164 1065 153 (6-21G*) 153 SB gr gs 367 60 1622 1062 CB 1773 1065 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1122 B 1 F n /fm 256 def 219 2 340 1122 B 1 F n /fm 256 def 2 2 560 1122 B 1 F n /fm 256 def 294 2 563 1122 B 1 F n /fm 256 def 2 2 858 1122 B 1 F n /fm 256 def 757 2 861 1122 B 1 F n /fm 256 def 2 2 1619 1122 B 1 F n /fm 256 def 366 2 1622 1122 B 1 F n /fm 256 def 2 2 1989 1122 B 1 F n /fm 256 def 2 56 337 1125 B 1 F n /fm 256 def 2 56 560 1125 B 1 F n /fm 256 def 2 56 858 1125 B 1 F n /fm 256 def 2 56 1619 1125 B 1 F n /fm 256 def 2 56 1989 1125 B 1 F n 0 0 0 fC gs 220 60 340 1122 CB 431 1125 40 (Si) 40 SB gr gs 295 60 563 1122 CB 646 1125 130 (crystal) 130 SB gr gs 758 60 861 1122 CB 1143 1125 195 (ECP-21G) 195 SB gr gs 367 60 1622 1122 CB 1760 1125 92 (ECP) 92 SB gr 128 128 128 fC /fm 256 def 2 2 337 1182 B 1 F n /fm 256 def 219 2 340 1182 B 1 F n /fm 256 def 2 2 560 1182 B 1 F n /fm 256 def 294 2 563 1182 B 1 F n /fm 256 def 2 2 858 1182 B 1 F n /fm 256 def 757 2 861 1182 B 1 F n /fm 256 def 2 2 1619 1182 B 1 F n /fm 256 def 366 2 1622 1182 B 1 F n /fm 256 def 2 2 1989 1182 B 1 F n /fm 256 def 2 56 337 1185 B 1 F n /fm 256 def 2 56 560 1185 B 1 F n /fm 256 def 2 56 858 1185 B 1 F n /fm 256 def 2 56 1619 1185 B 1 F n /fm 256 def 2 56 1989 1185 B 1 F n 0 0 0 fC gs 220 60 340 1182 CB 398 1185 105 (MgO) 105 SB gr gs 295 60 563 1182 CB 646 1185 130 (crystal) 130 SB gr gs 758 60 861 1182 CB 1020 1185 441 (Mg: 8-61G; O: 8-51G) 441 SB gr gs 367 60 1622 1182 CB 1773 1185 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1242 B 1 F n /fm 256 def 219 2 340 1242 B 1 F n /fm 256 def 2 2 560 1242 B 1 F n /fm 256 def 294 2 563 1242 B 1 F n /fm 256 def 2 2 858 1242 B 1 F n /fm 256 def 757 2 861 1242 B 1 F n /fm 256 def 2 2 1619 1242 B 1 F n /fm 256 def 366 2 1622 1242 B 1 F n /fm 256 def 2 2 1989 1242 B 1 F n /fm 256 def 2 56 337 1245 B 1 F n /fm 256 def 2 56 560 1245 B 1 F n /fm 256 def 2 56 858 1245 B 1 F n /fm 256 def 2 56 1619 1245 B 1 F n /fm 256 def 2 56 1989 1245 B 1 F n 0 0 0 fC gs 220 60 340 1242 CB 423 1245 55 (Be) 55 SB gr gs 295 60 563 1242 CB 646 1245 130 (crystal) 130 SB gr gs 758 60 861 1242 CB 1177 1245 128 (6-11G) 128 SB gr gs 367 60 1622 1242 CB 1773 1245 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1302 B 1 F n /fm 256 def 219 2 340 1302 B 1 F n /fm 256 def 2 2 560 1302 B 1 F n /fm 256 def 294 2 563 1302 B 1 F n /fm 256 def 2 2 858 1302 B 1 F n /fm 256 def 757 2 861 1302 B 1 F n /fm 256 def 2 2 1619 1302 B 1 F n /fm 256 def 366 2 1622 1302 B 1 F n /fm 256 def 2 2 1989 1302 B 1 F n /fm 256 def 2 56 337 1305 B 1 F n /fm 256 def 2 56 560 1305 B 1 F n /fm 256 def 2 56 858 1305 B 1 F n /fm 256 def 2 56 1619 1305 B 1 F n /fm 256 def 2 56 1989 1305 B 1 F n 0 0 0 fC gs 220 60 340 1302 CB 408 1305 85 (NaF) 85 SB gr gs 295 60 563 1302 CB 646 1305 130 (crystal) 130 SB gr gs 758 60 861 1302 CB 1005 1305 471 (Na: 8-511G; F: 7-311G) 471 SB gr gs 367 60 1622 1302 CB 1773 1305 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1362 B 1 F n /fm 256 def 219 2 340 1362 B 1 F n /fm 256 def 2 2 560 1362 B 1 F n /fm 256 def 294 2 563 1362 B 1 F n /fm 256 def 2 2 858 1362 B 1 F n /fm 256 def 757 2 861 1362 B 1 F n /fm 256 def 2 2 1619 1362 B 1 F n /fm 256 def 366 2 1622 1362 B 1 F n /fm 256 def 2 2 1989 1362 B 1 F n /fm 256 def 2 56 337 1365 B 1 F n /fm 256 def 2 56 560 1365 B 1 F n /fm 256 def 2 56 858 1365 B 1 F n /fm 256 def 2 56 1619 1365 B 1 F n /fm 256 def 2 56 1989 1365 B 1 F n 0 0 0 fC gs 220 60 340 1362 CB 399 1365 103 (NaCl) 103 SB gr gs 295 60 563 1362 CB 646 1365 130 (crystal) 130 SB gr gs 758 60 861 1362 CB 984 1365 514 (Na: 8-511G; Cl: 86-311G) 514 SB gr gs 367 60 1622 1362 CB 1773 1365 66 (AE) 66 SB gr 128 128 128 fC /fm 256 def 2 2 337 1422 B 1 F n /fm 256 def 219 2 340 1422 B 1 F n /fm 256 def 2 2 560 1422 B 1 F n /fm 256 def 294 2 563 1422 B 1 F n /fm 256 def 2 2 858 1422 B 1 F n /fm 256 def 757 2 861 1422 B 1 F n /fm 256 def 2 2 1619 1422 B 1 F n /fm 256 def 366 2 1622 1422 B 1 F n /fm 256 def 2 2 1989 1422 B 1 F n /fm 256 def 2 56 337 1425 B 1 F n /fm 256 def 2 56 560 1425 B 1 F n /fm 256 def 2 56 858 1425 B 1 F n /fm 256 def 2 56 1619 1425 B 1 F n /fm 256 def 2 56 1989 1425 B 1 F n 0 0 0 fC gs 220 60 340 1422 CB 409 1425 84 (NiO) 84 SB gr gs 295 60 563 1422 CB 646 1425 130 (crystal) 130 SB gr gs 758 60 861 1422 CB 892 1425 251 (Ni: ECP-41\() 251 SB gr 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont font gs 758 60 861 1422 CB 1143 1425 25 (d) 25 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 758 60 861 1422 CB 1168 1425 421 (\)-21G; O: ECP-3-1G) 421 SB gr gs 367 60 1622 1422 CB 1654 1425 304 (ECP open shell) 304 SB gr 128 128 128 fC /fm 256 def 2 2 337 1482 B 1 F n /fm 256 def 219 2 340 1482 B 1 F n /fm 256 def 2 2 560 1482 B 1 F n /fm 256 def 294 2 563 1482 B 1 F n /fm 256 def 2 2 858 1482 B 1 F n /fm 256 def 757 2 861 1482 B 1 F n /fm 256 def 2 2 1619 1482 B 1 F n /fm 256 def 366 2 1622 1482 B 1 F n /fm 256 def 2 2 1989 1482 B 1 F n /fm 256 def 2 56 337 1485 B 1 F n /fm 256 def 2 2 337 1542 B 1 F n /fm 256 def 2 2 337 1542 B 1 F n /fm 256 def 219 2 340 1542 B 1 F n /fm 256 def 2 56 560 1485 B 1 F n /fm 256 def 2 2 560 1542 B 1 F n /fm 256 def 294 2 563 1542 B 1 F n /fm 256 def 2 56 858 1485 B 1 F n /fm 256 def 2 2 858 1542 B 1 F n /fm 256 def 757 2 861 1542 B 1 F n /fm 256 def 2 56 1619 1485 B 1 F n /fm 256 def 2 2 1619 1542 B 1 F n /fm 256 def 366 2 1622 1542 B 1 F n /fm 256 def 2 56 1989 1485 B 1 F n /fm 256 def 2 2 1989 1542 B 1 F n /fm 256 def 2 2 1989 1542 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 335 1602 147 (Table 1) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 482 1603 1512 ( - Test systems for the calibration of the internal computational parameters) 1512 SB 469 1656 1392 (\(AE = 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SB 510 2897 90 (Fig. ) 95 SB 605 2897 51 (3. ) 56 SB 661 2897 99 (This ) 104 SB 765 2897 163 (relation ) 168 SB 933 2897 198 (simplifies ) 203 SB 1136 2897 244 (enormously ) 249 SB 1385 2897 74 (the ) 79 SB 1464 2897 141 (choice ) 146 SB 1610 2897 54 (of ) 59 SB 1669 2897 222 (predefined ) 227 SB 1896 2897 88 (sets ) 93 SB 1989 2897 41 (of) 41 SB 300 2954 323 (grid parameters.) 323 SB 450 3011 527 (Finally, the stability of the ) 528 SB 978 3011 142 (results ) 143 SB 1121 3011 100 (with ) 101 SB 1222 3011 155 (respect ) 156 SB 1378 3011 54 (to ) 55 SB 1433 3011 187 (variation ) 188 SB 1621 3011 54 (of ) 55 SB 1676 3011 74 (the ) 75 SB 1751 3011 131 (cutoff ) 132 SB 1883 3011 101 (radii ) 102 SB 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont font 1985 3011 31 (B) 31 SB 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font 2016 3037 14 (S) 14 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 300 3068 84 (and ) 93 SB 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont 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225 71 (for ) 77 SB 1394 225 102 (both ) 108 SB 1502 225 231 (parameters ) 237 SB 1739 225 110 (were ) 116 SB 1855 225 128 (found ) 134 SB 1989 225 41 (to) 41 SB 300 282 458 (give converged results.) 458 SB 450 339 131 (These ) 144 SB 594 339 142 (results ) 155 SB 749 339 105 (have ) 118 SB 867 339 105 (been ) 118 SB 985 339 104 (used ) 117 SB 1102 339 54 (to ) 67 SB 1169 339 133 (define ) 146 SB 1315 339 113 (three ) 127 SB 1442 339 291 (user-definable ) 305 SB 1747 339 283 (computational) 283 SB 300 396 218 (parameters) 218 SB 32 0 0 31 31 0 0 0 28 /Times-Roman /font32 ANSIFont font 518 390 40 (29 ) 40 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 558 396 26 (, ) 46 SB 604 396 131 (which ) 151 SB 755 396 155 (control ) 175 SB 930 396 74 (the ) 94 SB 1024 396 206 (numerical ) 226 SB 1250 396 227 (integration ) 247 SB 1497 396 54 (of ) 74 SB 1571 396 74 (the ) 94 SB 1665 396 103 (total ) 124 SB 1789 396 159 (energy, ) 180 SB 1969 396 61 (the) 61 SB 300 453 206 (numerical 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/fm 256 def 2 57 1163 855 B 1 F n /fm 256 def 2 57 1417 855 B 1 F n /fm 256 def 2 57 1670 855 B 1 F n /fm 256 def 2 57 1924 855 B 1 F n 102 102 102 fC /fm 256 def 249 56 406 855 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 250 60 406 852 CB 484 855 95 (level) 95 SB gr 102 102 102 fC /fm 256 def 249 0 406 912 B 1 F n /fm 256 def 250 56 659 855 B 1 F n 255 255 255 fC gs 251 60 659 852 CB 705 855 161 (weights) 161 SB gr 102 102 102 fC /fm 256 def 250 0 659 912 B 1 F n /fm 256 def 249 56 913 855 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-BoldItalic /font30 ANSIFont font 255 255 255 fC gs 250 60 913 852 CB 1022 855 33 (R) 33 SB gr 102 102 102 fC /fm 256 def 249 0 913 912 B 1 F n /fm 256 def 250 56 1166 855 B 1 F n 255 255 255 fC gs 251 60 1166 852 CB 1255 855 31 (L) 31 SB gr 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font gs 251 60 1166 852 CB 1286 882 44 (max) 44 SB gr 102 102 102 fC /fm 256 def 250 0 1166 912 B 1 F n /fm 256 def 249 57 1420 855 B 1 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250 2 659 913 B 1 F n /fm 256 def 2 2 910 913 B 1 F n /fm 256 def 249 2 913 913 B 1 F n /fm 256 def 2 2 1163 913 B 1 F n /fm 256 def 250 2 1166 913 B 1 F n /fm 256 def 2 2 1417 913 B 1 F n /fm 256 def 249 2 1420 913 B 1 F n /fm 256 def 2 2 1670 913 B 1 F n /fm 256 def 250 2 1673 913 B 1 F n /fm 256 def 2 2 1924 913 B 1 F n /fm 256 def 2 56 403 916 B 1 F n /fm 256 def 2 56 656 916 B 1 F n /fm 256 def 2 56 910 916 B 1 F n /fm 256 def 2 56 1163 916 B 1 F n /fm 256 def 2 56 1417 916 B 1 F n /fm 256 def 2 56 1670 916 B 1 F n /fm 256 def 2 56 1924 916 B 1 F n /fm 256 def 2 2 403 973 B 1 F n /fm 256 def 249 2 406 973 B 1 F n /fm 256 def 2 2 656 973 B 1 F n /fm 256 def 250 2 659 973 B 1 F n /fm 256 def 2 2 910 973 B 1 F n /fm 256 def 249 2 913 973 B 1 F n /fm 256 def 2 2 1163 973 B 1 F n /fm 256 def 250 2 1166 973 B 1 F n /fm 256 def 2 2 1417 973 B 1 F n /fm 256 def 249 2 1420 973 B 1 F n /fm 256 def 2 2 1670 973 B 1 F n /fm 256 def 250 2 1673 973 B 1 F n /fm 256 def 2 2 1924 973 B 1 F n /fm 256 def 2 56 403 976 B 1 F n /fm 256 def 2 56 656 976 B 1 F n /fm 256 def 2 56 910 976 B 1 F n /fm 256 def 2 56 1163 976 B 1 F n /fm 256 def 2 56 1417 976 B 1 F n /fm 256 def 2 56 1670 976 B 1 F n /fm 256 def 2 56 1924 976 B 1 F n 0 0 0 fC gs 250 60 406 973 CB 519 976 25 (1) 25 SB gr gs 251 60 659 973 CB 730 976 110 (Savin) 110 SB gr gs 250 60 913 973 CB 1013 976 50 (16) 50 SB gr gs 251 60 1166 973 CB 1267 976 50 (13) 50 SB gr gs 250 60 1420 973 CB 1537 976 17 (-) 17 SB gr gs 251 60 1673 973 CB 1791 976 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 403 1033 B 1 F n /fm 256 def 249 2 406 1033 B 1 F n /fm 256 def 2 2 656 1033 B 1 F n /fm 256 def 250 2 659 1033 B 1 F n /fm 256 def 2 2 910 1033 B 1 F n /fm 256 def 249 2 913 1033 B 1 F n /fm 256 def 2 2 1163 1033 B 1 F n /fm 256 def 250 2 1166 1033 B 1 F n /fm 256 def 2 2 1417 1033 B 1 F n /fm 256 def 249 2 1420 1033 B 1 F n /fm 256 def 2 2 1670 1033 B 1 F n /fm 256 def 250 2 1673 1033 B 1 F n /fm 256 def 2 2 1924 1033 B 1 F n /fm 256 def 2 56 403 1036 B 1 F n /fm 256 def 2 56 656 1036 B 1 F n /fm 256 def 2 56 910 1036 B 1 F n /fm 256 def 2 56 1163 1036 B 1 F n /fm 256 def 2 56 1417 1036 B 1 F n /fm 256 def 2 56 1670 1036 B 1 F n /fm 256 def 2 56 1924 1036 B 1 F n 0 0 0 fC gs 250 60 406 1033 CB 519 1036 25 (2) 25 SB gr gs 251 60 659 1033 CB 730 1036 110 (Savin) 110 SB gr gs 250 60 913 1033 CB 1013 1036 50 (32) 50 SB gr gs 251 60 1166 1033 CB 1267 1036 50 (19) 50 SB gr gs 250 60 1420 1033 CB 1537 1036 17 (-) 17 SB gr gs 251 60 1673 1033 CB 1791 1036 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 403 1093 B 1 F n /fm 256 def 249 2 406 1093 B 1 F n /fm 256 def 2 2 656 1093 B 1 F n /fm 256 def 250 2 659 1093 B 1 F n /fm 256 def 2 2 910 1093 B 1 F n /fm 256 def 249 2 913 1093 B 1 F n /fm 256 def 2 2 1163 1093 B 1 F n /fm 256 def 250 2 1166 1093 B 1 F n /fm 256 def 2 2 1417 1093 B 1 F n /fm 256 def 249 2 1420 1093 B 1 F n /fm 256 def 2 2 1670 1093 B 1 F n /fm 256 def 250 2 1673 1093 B 1 F n /fm 256 def 2 2 1924 1093 B 1 F n /fm 256 def 2 56 403 1096 B 1 F n /fm 256 def 2 56 656 1096 B 1 F n /fm 256 def 2 56 910 1096 B 1 F n /fm 256 def 2 56 1163 1096 B 1 F n /fm 256 def 2 56 1417 1096 B 1 F n /fm 256 def 2 56 1670 1096 B 1 F n /fm 256 def 2 56 1924 1096 B 1 F n 0 0 0 fC gs 250 60 406 1093 CB 519 1096 25 (3) 25 SB gr gs 251 60 659 1093 CB 723 1096 124 (Becke) 124 SB gr gs 250 60 913 1093 CB 1013 1096 50 (41) 50 SB gr gs 251 60 1166 1093 CB 1267 1096 50 (31) 50 SB gr gs 250 60 1420 1093 CB 1533 1096 25 (6) 25 SB gr gs 251 60 1673 1093 CB 1787 1096 25 (6) 25 SB gr 128 128 128 fC /fm 256 def 2 2 403 1153 B 1 F n /fm 256 def 249 2 406 1153 B 1 F n /fm 256 def 2 2 656 1153 B 1 F n /fm 256 def 250 2 659 1153 B 1 F n /fm 256 def 2 2 910 1153 B 1 F n /fm 256 def 249 2 913 1153 B 1 F n /fm 256 def 2 2 1163 1153 B 1 F n /fm 256 def 250 2 1166 1153 B 1 F n /fm 256 def 2 2 1417 1153 B 1 F n /fm 256 def 249 2 1420 1153 B 1 F n /fm 256 def 2 2 1670 1153 B 1 F n /fm 256 def 250 2 1673 1153 B 1 F n /fm 256 def 2 2 1924 1153 B 1 F n /fm 256 def 2 56 403 1156 B 1 F n /fm 256 def 2 56 656 1156 B 1 F n /fm 256 def 2 56 910 1156 B 1 F n /fm 256 def 2 56 1163 1156 B 1 F n /fm 256 def 2 56 1417 1156 B 1 F n /fm 256 def 2 56 1670 1156 B 1 F n /fm 256 def 2 56 1924 1156 B 1 F n 0 0 0 fC gs 250 60 406 1153 CB 519 1156 25 (4) 25 SB gr gs 251 60 659 1153 CB 723 1156 124 (Becke) 124 SB gr gs 250 60 913 1153 CB 1013 1156 50 (52) 50 SB gr gs 251 60 1166 1153 CB 1267 1156 50 (52) 50 SB gr gs 250 60 1420 1153 CB 1533 1156 25 (9) 25 SB gr gs 251 60 1673 1153 CB 1787 1156 25 (9) 25 SB gr 128 128 128 fC /fm 256 def 2 2 403 1213 B 1 F n /fm 256 def 249 2 406 1213 B 1 F n /fm 256 def 2 2 656 1213 B 1 F n /fm 256 def 250 2 659 1213 B 1 F n /fm 256 def 2 2 910 1213 B 1 F n /fm 256 def 249 2 913 1213 B 1 F n /fm 256 def 2 2 1163 1213 B 1 F n /fm 256 def 250 2 1166 1213 B 1 F n /fm 256 def 2 2 1417 1213 B 1 F n /fm 256 def 249 2 1420 1213 B 1 F n /fm 256 def 2 2 1670 1213 B 1 F n /fm 256 def 250 2 1673 1213 B 1 F n /fm 256 def 2 2 1924 1213 B 1 F n /fm 256 def 2 56 403 1216 B 1 F n /fm 256 def 2 2 403 1273 B 1 F n /fm 256 def 2 2 403 1273 B 1 F n /fm 256 def 249 2 406 1273 B 1 F n /fm 256 def 2 56 656 1216 B 1 F n /fm 256 def 2 2 656 1273 B 1 F n /fm 256 def 250 2 659 1273 B 1 F n /fm 256 def 2 56 910 1216 B 1 F n /fm 256 def 2 2 910 1273 B 1 F n /fm 256 def 249 2 913 1273 B 1 F n /fm 256 def 2 56 1163 1216 B 1 F n /fm 256 def 2 2 1163 1273 B 1 F n /fm 256 def 250 2 1166 1273 B 1 F n /fm 256 def 2 56 1417 1216 B 1 F n /fm 256 def 2 2 1417 1273 B 1 F n /fm 256 def 249 2 1420 1273 B 1 F n /fm 256 def 2 56 1670 1216 B 1 F n /fm 256 def 2 2 1670 1273 B 1 F n /fm 256 def 250 2 1673 1273 B 1 F n /fm 256 def 2 56 1924 1216 B 1 F n /fm 256 def 2 2 1924 1273 B 1 F n /fm 256 def 2 2 1924 1273 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 328 1333 147 (Table 2) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 475 1334 1527 ( - Values of internal variables for each level of accuracy in the total energy) 1527 SB 372 1387 1585 (and DFT matrix element integrations \(computational parameters 1 and 2\). The) 1585 SB 351 1438 1628 (weights column denotes whether Savin or Becke weights are used in the atomic) 1628 SB 387 1489 255 (partitioning, ) 255 SB 32 0 0 42 42 0 0 0 38 /Times-Italic /font31 ANSIFont font 642 1493 26 (R) 26 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 668 1489 1093 ( is the number of points used in the radial integration, ) 1093 SB 32 0 0 42 42 0 0 0 38 /Times-Italic /font31 ANSIFont font 1761 1493 23 (L) 23 SB 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font 1784 1512 44 (max) 44 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 1828 1489 115 ( is the) 115 SB 320 1541 1502 (maximum degree of angular polynomial that may be exactly integrated, ) 1502 SB 32 0 0 42 42 0 0 0 38 /Times-Italic /font31 ANSIFont font 1822 1545 26 (B) 26 SB 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font 1848 1564 14 (S) 14 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 1862 1541 108 ( and ) 108 SB 32 0 0 42 42 0 0 0 38 /Times-Italic /font31 ANSIFont font 1970 1545 26 (B) 26 SB 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font 1996 1564 14 (P) 14 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 431 1593 1468 (are the cutoff radii for sums and products of Becke weights respectively.) 1468 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 450 1701 90 (The ) 97 SB 547 1701 147 (quality ) 154 SB 701 1701 54 (of ) 61 SB 762 1701 74 (the ) 81 SB 843 1701 182 (auxiliary ) 189 SB 1032 1701 109 (basis ) 116 SB 1148 1701 69 (set ) 76 SB 1224 1701 95 (may ) 102 SB 1326 1701 59 (be ) 66 SB 1392 1701 135 (varied ) 143 SB 1535 1701 118 (using ) 126 SB 1661 1701 35 (a ) 43 SB 1704 1701 106 (third ) 114 SB 1818 1701 212 (parameter,) 212 SB 300 1758 819 (whose effects are summarized in Table 3.) 819 SB 128 128 128 fC /fm 256 def 2 2 275 1872 B 1 F n /fm 256 def 2 2 275 1872 B 1 F n /fm 256 def 137 2 278 1872 B 1 F n /fm 256 def 2 2 416 1872 B 1 F n /fm 256 def 676 2 419 1872 B 1 F n /fm 256 def 2 2 1096 1872 B 1 F n /fm 256 def 495 2 1099 1872 B 1 F n /fm 256 def 2 2 1595 1872 B 1 F n /fm 256 def 452 2 1598 1872 B 1 F n /fm 256 def 2 2 2051 1872 B 1 F n /fm 256 def 2 2 2051 1872 B 1 F n /fm 256 def 2 113 275 1875 B 1 F n /fm 256 def 2 113 416 1875 B 1 F n /fm 256 def 2 113 1096 1875 B 1 F n /fm 256 def 2 113 1595 1875 B 1 F n /fm 256 def 2 113 2051 1875 B 1 F n 102 102 102 fC /fm 256 def 137 56 278 1875 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 138 60 278 1872 CB 300 1875 95 (level) 95 SB gr 102 102 102 fC /fm 256 def 137 56 278 1932 B 1 F n /fm 256 def 676 56 419 1875 B 1 F n 255 255 255 fC gs 677 60 419 1872 CB 580 1875 356 (type of functions) 356 SB gr 102 102 102 fC /fm 256 def 676 56 419 1932 B 1 F n /fm 256 def 495 56 1099 1875 B 1 F n 255 255 255 fC gs 496 60 1099 1872 CB 1123 1875 448 (no. of even-tempered) 448 SB gr 102 102 102 fC /fm 256 def 495 56 1099 1932 B 1 F n 255 255 255 fC gs 496 60 1099 1929 CB 1239 1932 216 (Gaussians) 216 SB gr 102 102 102 fC /fm 256 def 452 56 1598 1875 B 1 F n 255 255 255 fC gs 453 60 1598 1872 CB 1624 1875 401 (range of exponents) 401 SB gr 102 102 102 fC /fm 256 def 452 56 1598 1932 B 1 F n 128 128 128 fC /fm 256 def 2 2 275 1989 B 1 F n /fm 256 def 137 2 278 1989 B 1 F n /fm 256 def 2 2 416 1989 B 1 F n /fm 256 def 676 2 419 1989 B 1 F n /fm 256 def 2 2 1096 1989 B 1 F n /fm 256 def 495 2 1099 1989 B 1 F n /fm 256 def 2 2 1595 1989 B 1 F n /fm 256 def 452 2 1598 1989 B 1 F n /fm 256 def 2 2 2051 1989 B 1 F n /fm 256 def 2 170 275 1992 B 1 F n /fm 256 def 2 170 416 1992 B 1 F n /fm 256 def 2 170 1096 1992 B 1 F n /fm 256 def 2 170 1595 1992 B 1 F n /fm 256 def 2 170 2051 1992 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 138 60 278 1989 CB 335 1992 25 (1) 25 SB gr gs 677 60 419 1989 CB 512 1992 277 (atom-centred ) 277 SB gr 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont font gs 677 60 419 1989 CB 789 1992 19 (s) 19 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 677 60 419 1989 CB 808 1992 195 ( functions) 195 SB gr gs 496 60 1099 1989 CB 1334 1992 25 (4) 25 SB gr gs 453 60 1598 1989 CB 1721 1992 206 (0.1 - 1000) 206 SB gr 128 128 128 fC /fm 256 def 2 2 275 2163 B 1 F n /fm 256 def 137 2 278 2163 B 1 F n /fm 256 def 2 2 416 2163 B 1 F n /fm 256 def 676 2 419 2163 B 1 F n /fm 256 def 2 2 1096 2163 B 1 F n /fm 256 def 495 2 1099 2163 B 1 F n /fm 256 def 2 2 1595 2163 B 1 F n /fm 256 def 452 2 1598 2163 B 1 F n /fm 256 def 2 2 2051 2163 B 1 F n /fm 256 def 2 170 275 2166 B 1 F n /fm 256 def 2 170 416 2166 B 1 F n /fm 256 def 2 170 1096 2166 B 1 F n /fm 256 def 2 170 1595 2166 B 1 F n /fm 256 def 2 170 2051 2166 B 1 F n 0 0 0 fC gs 138 60 278 2163 CB 335 2166 25 (2) 25 SB gr gs 677 60 419 2163 CB 512 2166 277 (atom-centred ) 277 SB gr 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont font gs 677 60 419 2163 CB 789 2166 19 (s) 19 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 677 60 419 2163 CB 808 2166 195 ( functions) 195 SB gr gs 496 60 1099 2163 CB 1334 2166 25 (8) 25 SB gr gs 453 60 1598 2163 CB 1721 2166 206 (0.1 - 1000) 206 SB gr 128 128 128 fC /fm 256 def 2 2 275 2337 B 1 F n /fm 256 def 137 2 278 2337 B 1 F n /fm 256 def 2 2 416 2337 B 1 F n /fm 256 def 676 2 419 2337 B 1 F n /fm 256 def 2 2 1096 2337 B 1 F n /fm 256 def 495 2 1099 2337 B 1 F n /fm 256 def 2 2 1595 2337 B 1 F n /fm 256 def 452 2 1598 2337 B 1 F n /fm 256 def 2 2 2051 2337 B 1 F n /fm 256 def 2 175 275 2340 B 1 F n /fm 256 def 2 2 275 2516 B 1 F n /fm 256 def 2 2 275 2516 B 1 F n /fm 256 def 137 2 278 2516 B 1 F n /fm 256 def 2 175 416 2340 B 1 F n /fm 256 def 2 2 416 2516 B 1 F n /fm 256 def 676 2 419 2516 B 1 F n /fm 256 def 2 175 1096 2340 B 1 F n /fm 256 def 2 2 1096 2516 B 1 F n /fm 256 def 495 2 1099 2516 B 1 F n /fm 256 def 2 175 1595 2340 B 1 F n /fm 256 def 2 2 1595 2516 B 1 F n /fm 256 def 452 2 1598 2516 B 1 F n /fm 256 def 2 175 2051 2340 B 1 F n /fm 256 def 2 2 2051 2516 B 1 F n /fm 256 def 2 2 2051 2516 B 1 F n 0 0 0 fC gs 138 60 278 2337 CB 335 2340 25 (3) 25 SB gr gs 677 60 419 2337 CB 449 2340 277 (atom-centred ) 277 SB gr 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont font gs 677 60 419 2337 CB 726 2340 19 (s) 19 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 677 60 419 2337 CB 745 2340 321 ( functions + one) 321 SB gr 32 0 0 50 50 0 0 0 45 /Times-Italic /font31 ANSIFont font gs 677 65 419 2394 CB 443 2402 19 (s) 19 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 677 65 419 2394 CB 462 2402 206 ( function \() 206 SB gr 32 0 0 50 50 0 0 0 50 /Symbol font gs 677 65 419 2394 CB 668 2397 31 (a) 31 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 677 65 419 2394 CB 699 2402 373 ( = 0.5\) at midpoint) 373 SB gr gs 677 60 419 2456 CB 480 2459 555 ( of nearest-neighbour bonds) 555 SB gr gs 496 60 1099 2337 CB 1334 2340 25 (8) 25 SB gr gs 453 60 1598 2337 CB 1721 2340 206 (0.1 - 1000) 206 SB gr 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 343 2576 147 (Table 3) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 490 2577 1497 ( - Quality of auxiliary basis set for the three available levels of accuracy of) 1497 SB 873 2630 584 (computational parameter 3.) 584 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 450 2738 199 (Although ) 200 SB 650 2738 74 (the ) 75 SB 725 2738 212 (possibility ) 213 SB 938 2738 54 (of ) 55 SB 993 2738 191 (changing ) 192 SB 1185 2738 74 (the ) 75 SB 1260 2738 113 (three ) 115 SB 1375 2738 296 (computational ) 298 SB 1673 2738 231 (parameters ) 233 SB 1906 2738 124 (exists,) 124 SB 300 2795 40 (it ) 48 SB 348 2795 44 (is ) 52 SB 400 2795 206 (important ) 214 SB 614 2795 54 (to ) 62 SB 676 2795 133 (define ) 141 SB 817 2795 149 (default ) 157 SB 974 2795 164 (settings ) 172 SB 1146 2795 169 (offering ) 178 SB 1324 2795 35 (a ) 44 SB 1368 2795 223 (reasonable ) 232 SB 1600 2795 256 (compromise ) 265 SB 1865 2795 165 (between) 165 SB 300 2852 188 (accuracy ) 189 SB 489 2852 84 (and ) 85 SB 574 2852 108 (cost, ) 109 SB 683 2852 112 (since ) 114 SB 797 2852 74 (the ) 76 SB 873 2852 140 (details ) 142 SB 1015 2852 54 (of ) 56 SB 1071 2852 74 (the ) 76 SB 1147 2852 206 (numerical ) 208 SB 1355 2852 227 (integration ) 229 SB 1584 2852 85 (will ) 87 SB 1671 2852 59 (be ) 61 SB 1732 2852 255 (unimportant ) 257 SB 1989 2852 41 (to) 41 SB 300 2909 74 (the ) 80 SB 380 2909 167 (average ) 173 SB 553 2909 109 (user. ) 115 SB 668 2909 83 (For ) 89 SB 757 2909 83 (this ) 89 SB 846 2909 172 (purpose ) 179 SB 1025 2909 71 (we ) 78 SB 1103 2909 99 (now ) 106 SB 1209 2909 96 (give ) 103 SB 1312 2909 168 (detailed ) 175 SB 1487 2909 142 (results ) 149 SB 1636 2909 71 (for ) 78 SB 1714 2909 113 (three ) 120 SB 1834 2909 118 (cubic ) 125 SB 1959 2909 71 (test) 71 SB 300 2966 181 (systems: ) 189 SB 489 2966 35 (a ) 43 SB 532 2966 180 (covalent ) 188 SB 720 2966 143 (crystal ) 151 SB 871 2966 187 (\(silicon\), ) 195 SB 1066 2966 59 (an ) 67 SB 1133 2966 109 (ionic ) 118 SB 1251 2966 143 (crystal ) 152 SB 1403 2966 174 (\(sodium ) 183 SB 1586 2966 190 (chloride\) ) 199 SB 1785 2966 84 (and ) 93 SB 1878 2966 35 (a ) 44 SB 1922 2966 108 (metal) 108 SB 300 3023 266 (\(aluminium\). ) 268 SB 568 3023 240 (Reasonably ) 242 SB 810 3023 98 (high ) 100 SB 910 3023 147 (quality ) 149 SB 1059 3023 109 (basis ) 111 SB 1170 3023 88 (sets ) 90 SB 1260 3023 183 (\(6-21G* ) 185 SB 1445 3023 71 (for ) 73 SB 1518 3023 66 (Si, ) 68 SB 1586 3023 141 (8-31G ) 143 SB 1729 3023 71 (for ) 73 SB 1802 3023 73 (Al, ) 75 SB 1877 3023 153 (8-511G) 153 SB EJ RS %%PageTrailer SS 0 0 25 25 777 1169 300 SM 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 50 57 1140 73 CB 1140 73 50 (18) 50 SB gr 300 225 71 (for ) 78 SB 378 225 71 (Na ) 78 SB 456 225 84 (and ) 91 SB 547 225 191 (86-311G ) 198 SB 745 225 71 (for ) 78 SB 823 225 75 (Cl\) ) 82 SB 905 225 110 (were ) 117 SB 1022 225 117 (used. ) 124 SB 1146 225 90 (The ) 98 SB 1244 225 246 (calculations ) 254 SB 1498 225 110 (were ) 118 SB 1616 225 219 (performed ) 227 SB 1843 225 118 (using ) 126 SB 1969 225 61 (the) 61 SB 300 282 182 (standard ) 186 SB 486 282 114 (LDA ) 119 SB 605 282 153 (density ) 158 SB 763 282 242 (functionals, ) 247 SB 1010 282 153 (namely ) 158 SB 1168 282 255 (Dirac-Slater ) 260 SB 1428 282 198 (exchange ) 203 SB 1631 282 84 (and ) 89 SB 1720 282 310 (Perdew-Zunger) 310 SB 300 339 228 (correlation ) 246 SB 546 339 222 ([Appendix ) 240 SB 786 339 68 (1]. ) 86 SB 872 339 54 (In ) 72 SB 944 339 143 (Tables ) 161 SB 1105 339 93 (4-6, ) 111 SB 1216 339 74 (the ) 92 SB 1308 339 187 (variation ) 205 SB 1513 339 54 (of ) 73 SB 1586 339 74 (the ) 93 SB 1679 339 212 (calculated ) 231 SB 1910 339 120 (lattice) 120 SB 300 396 244 (parameters, ) 249 SB 549 396 99 (bulk ) 104 SB 653 396 163 (moduli, ) 168 SB 821 396 455 (atomization/ionization ) 460 SB 1281 396 176 (energies ) 181 SB 1462 396 84 (and ) 90 SB 1552 396 103 (total ) 109 SB 1661 396 176 (energies ) 182 SB 1843 396 74 (are ) 80 SB 1923 396 107 (given) 107 SB 300 453 71 (for ) 78 SB 378 453 103 (each ) 110 SB 488 453 54 (of ) 61 SB 549 453 74 (the ) 82 SB 631 453 172 (possible ) 180 SB 811 453 137 (values ) 145 SB 956 453 54 (of ) 62 SB 1018 453 74 (the ) 82 SB 1100 453 113 (three ) 121 SB 1221 453 296 (computational ) 304 SB 1525 453 244 (parameters. ) 252 SB 1777 453 112 (Note ) 120 SB 1897 453 89 (that ) 97 SB 1994 453 36 (in) 36 SB 300 510 120 (order ) 128 SB 428 510 54 (to ) 62 SB 490 510 146 (reduce ) 154 SB 644 510 74 (the ) 82 SB 726 510 162 (amount ) 170 SB 896 510 54 (of ) 63 SB 959 510 256 (information, ) 265 SB 1224 510 35 (a ) 44 SB 1268 510 110 (prior ) 119 SB 1387 510 230 (knowledge ) 239 SB 1626 510 54 (of ) 63 SB 1689 510 74 (the ) 83 SB 1772 510 113 (three ) 122 SB 1894 510 136 (default) 136 SB 300 567 164 (settings ) 165 SB 465 567 44 (is ) 45 SB 510 567 182 (assumed ) 183 SB 693 567 49 (in ) 50 SB 743 567 74 (the ) 75 SB 818 567 140 (tables, ) 141 SB 959 567 84 (and ) 85 SB 1044 567 103 (each ) 104 SB 1148 567 212 (parameter ) 213 SB 1361 567 44 (is ) 45 SB 1406 567 135 (varied ) 137 SB 1543 567 161 (holding ) 163 SB 1706 567 74 (the ) 76 SB 1782 567 117 (other ) 119 SB 1901 567 90 (two ) 92 SB 1993 567 37 (at) 37 SB 300 624 103 (their ) 108 SB 408 624 149 (default ) 154 SB 562 624 131 (value. ) 137 SB 699 624 115 (Gaps ) 121 SB 820 624 49 (in ) 55 SB 875 624 74 (the ) 80 SB 955 624 127 (tables ) 133 SB 1088 624 106 (refer ) 112 SB 1200 624 54 (to ) 60 SB 1260 624 202 (situations ) 208 SB 1468 624 134 (where ) 140 SB 1608 624 35 (a ) 41 SB 1649 624 212 (parameter ) 218 SB 1867 624 90 (was ) 96 SB 1963 624 67 (too) 67 SB 300 681 809 (low for a sensible answer to be obtained.) 809 SB 450 738 83 (For ) 85 SB 535 738 103 (each ) 106 SB 641 738 143 (crystal ) 146 SB 787 738 74 (the ) 77 SB 864 738 142 (results ) 145 SB 1009 738 74 (are ) 77 SB 1086 738 100 (seen ) 103 SB 1189 738 54 (to ) 57 SB 1246 738 195 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84 SB 1028 1541 130 (atom\) ) 137 SB 1165 1541 44 (is ) 51 SB 1216 1541 203 (necessary ) 210 SB 1426 1541 40 (if ) 48 SB 1474 1541 137 (elastic ) 145 SB 1619 1541 213 (properties ) 221 SB 1840 1541 74 (are ) 82 SB 1922 1541 54 (to ) 62 SB 1984 1541 46 (be) 46 SB 300 1598 210 (computed.) 210 SB EJ RS %%PageTrailer SS 0 0 25 25 777 1169 300 SM 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 50 57 1140 73 CB 1140 73 50 (19) 50 SB gr 128 128 128 fC /fm 256 def 2 2 276 300 B 1 F n /fm 256 def 2 2 276 300 B 1 F n /fm 256 def 421 2 279 300 B 1 F n /fm 256 def 2 2 701 300 B 1 F n /fm 256 def 200 2 704 300 B 1 F n /fm 256 def 2 2 905 300 B 1 F n /fm 256 def 428 2 908 300 B 1 F n /fm 256 def 2 2 1337 300 B 1 F n /fm 256 def 357 2 1340 300 B 1 F n /fm 256 def 2 2 1698 300 B 1 F n /fm 256 def 431 2 1701 300 B 1 F n /fm 256 def 2 2 2133 300 B 1 F n /fm 256 def 2 2 2133 300 B 1 F n /fm 256 def 2 113 276 303 B 1 F n /fm 256 def 2 113 701 303 B 1 F n /fm 256 def 2 113 905 303 B 1 F n /fm 256 def 2 113 1337 303 B 1 F n /fm 256 def 2 113 1698 303 B 1 F n /fm 256 def 2 113 2133 303 B 1 F n 102 102 102 fC /fm 256 def 421 56 279 303 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 422 60 279 300 CB 379 303 222 (parameter) 222 SB gr 102 102 102 fC /fm 256 def 421 56 279 360 B 1 F n /fm 256 def 200 56 704 303 B 1 F n 255 255 255 fC gs 201 60 704 300 CB 748 303 113 (value) 113 SB gr 102 102 102 fC /fm 256 def 200 56 704 360 B 1 F n /fm 256 def 428 56 908 303 B 1 F n 255 255 255 fC gs 429 60 908 300 CB 941 303 365 (lattice parameter) 365 SB gr 102 102 102 fC /fm 256 def 428 56 908 360 B 1 F n 255 255 255 fC gs 429 60 908 357 CB 1089 360 70 (\(\305\)) 70 SB gr 102 102 102 fC /fm 256 def 357 56 1340 303 B 1 F n 255 255 255 fC gs 358 60 1340 300 CB 1374 303 291 (bulk modulus) 291 SB gr 102 102 102 fC /fm 256 def 357 56 1340 360 B 1 F n 255 255 255 fC gs 358 60 1340 357 CB 1456 360 128 (\(GPa\)) 128 SB gr 102 102 102 fC /fm 256 def 431 56 1701 303 B 1 F n 255 255 255 fC gs 432 60 1701 300 CB 1722 303 408 (atomization energy) 408 SB gr 102 102 102 fC /fm 256 def 431 56 1701 360 B 1 F n 255 255 255 fC gs 432 60 1701 357 CB 1819 360 214 (\(kcal/mol\)) 214 SB gr 128 128 128 fC /fm 256 def 2 2 276 417 B 1 F n /fm 256 def 421 2 279 417 B 1 F n /fm 256 def 2 2 701 417 B 1 F n /fm 256 def 200 2 704 417 B 1 F n /fm 256 def 2 2 905 417 B 1 F n /fm 256 def 428 2 908 417 B 1 F n /fm 256 def 2 2 1337 417 B 1 F n /fm 256 def 357 2 1340 417 B 1 F n /fm 256 def 2 2 1698 417 B 1 F n /fm 256 def 431 2 1701 417 B 1 F n /fm 256 def 2 2 2133 417 B 1 F n /fm 256 def 2 56 276 420 B 1 F n /fm 256 def 2 56 701 420 B 1 F n /fm 256 def 2 56 905 420 B 1 F n /fm 256 def 2 56 1337 420 B 1 F n /fm 256 def 2 56 1698 420 B 1 F n /fm 256 def 2 56 2133 420 B 1 F n /fm 256 def 2 2 276 477 B 1 F n /fm 256 def 421 2 279 477 B 1 F n /fm 256 def 2 2 701 477 B 1 F n /fm 256 def 200 2 704 477 B 1 F n /fm 256 def 2 2 905 477 B 1 F n /fm 256 def 428 2 908 477 B 1 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B 1 F n /fm 256 def 2 2 905 537 B 1 F n /fm 256 def 428 2 908 537 B 1 F n /fm 256 def 2 2 1337 537 B 1 F n /fm 256 def 357 2 1340 537 B 1 F n /fm 256 def 2 2 1698 537 B 1 F n /fm 256 def 431 2 1701 537 B 1 F n /fm 256 def 2 2 2133 537 B 1 F n /fm 256 def 2 56 276 540 B 1 F n /fm 256 def 2 56 701 540 B 1 F n /fm 256 def 2 56 905 540 B 1 F n /fm 256 def 2 56 1337 540 B 1 F n /fm 256 def 2 56 1698 540 B 1 F n /fm 256 def 2 56 2133 540 B 1 F n 0 0 0 fC gs 422 60 279 537 CB 372 540 236 (total energy) 236 SB gr gs 201 60 704 537 CB 792 540 25 (2) 25 SB gr gs 429 60 908 537 CB 1055 540 138 (5.2565) 138 SB gr gs 358 60 1340 537 CB 1511 540 17 (-) 17 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 537 CB 1849 543 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 537 CB 1872 540 113 (247.4) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 597 B 1 F n /fm 256 def 421 2 279 597 B 1 F n /fm 256 def 2 2 701 597 B 1 F n /fm 256 def 200 2 704 597 B 1 F n /fm 256 def 2 2 905 597 B 1 F n /fm 256 def 428 2 908 597 B 1 F n /fm 256 def 2 2 1337 597 B 1 F n /fm 256 def 357 2 1340 597 B 1 F n /fm 256 def 2 2 1698 597 B 1 F n /fm 256 def 431 2 1701 597 B 1 F n /fm 256 def 2 2 2133 597 B 1 F n /fm 256 def 2 56 276 600 B 1 F n /fm 256 def 2 56 701 600 B 1 F n /fm 256 def 2 56 905 600 B 1 F n /fm 256 def 2 56 1337 600 B 1 F n /fm 256 def 2 56 1698 600 B 1 F n /fm 256 def 2 56 2133 600 B 1 F n 0 0 0 fC gs 422 60 279 597 CB 355 600 271 (\(parameter 1\)) 271 SB gr gs 201 60 704 597 CB 792 600 25 (3) 25 SB gr gs 429 60 908 597 CB 1055 600 138 (5.4085) 138 SB gr gs 358 60 1340 597 CB 1451 600 138 (101.45) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 597 CB 1849 603 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 597 CB 1872 600 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 657 B 1 F n /fm 256 def 421 2 279 657 B 1 F n /fm 256 def 2 2 701 657 B 1 F n /fm 256 def 200 2 704 657 B 1 F n /fm 256 def 2 2 905 657 B 1 F n /fm 256 def 428 2 908 657 B 1 F n /fm 256 def 2 2 1337 657 B 1 F n /fm 256 def 357 2 1340 657 B 1 F n /fm 256 def 2 2 1698 657 B 1 F n /fm 256 def 431 2 1701 657 B 1 F n /fm 256 def 2 2 2133 657 B 1 F n /fm 256 def 2 56 276 660 B 1 F n /fm 256 def 2 56 701 660 B 1 F n /fm 256 def 2 56 905 660 B 1 F n /fm 256 def 2 56 1337 660 B 1 F n /fm 256 def 2 56 1698 660 B 1 F n /fm 256 def 2 56 2133 660 B 1 F n 0 0 0 fC gs 201 60 704 657 CB 792 660 25 (4) 25 SB gr gs 429 60 908 657 CB 1055 660 138 (5.4081) 138 SB gr gs 358 60 1340 657 CB 1451 660 138 (102.86) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 657 CB 1849 663 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 657 CB 1872 660 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 717 B 1 F n /fm 256 def 421 2 279 717 B 1 F n /fm 256 def 2 2 701 717 B 1 F n /fm 256 def 200 2 704 717 B 1 F n /fm 256 def 2 2 905 717 B 1 F n /fm 256 def 428 2 908 717 B 1 F n /fm 256 def 2 2 1337 717 B 1 F n /fm 256 def 357 2 1340 717 B 1 F n /fm 256 def 2 2 1698 717 B 1 F n /fm 256 def 431 2 1701 717 B 1 F n /fm 256 def 2 2 2133 717 B 1 F n /fm 256 def 2 56 276 720 B 1 F n /fm 256 def 2 56 701 720 B 1 F n /fm 256 def 2 56 905 720 B 1 F n /fm 256 def 2 56 1337 720 B 1 F n /fm 256 def 2 56 1698 720 B 1 F n /fm 256 def 2 56 2133 720 B 1 F n /fm 256 def 2 2 276 777 B 1 F n /fm 256 def 421 2 279 777 B 1 F n /fm 256 def 2 2 701 777 B 1 F n /fm 256 def 200 2 704 777 B 1 F n /fm 256 def 2 2 905 777 B 1 F n /fm 256 def 428 2 908 777 B 1 F n /fm 256 def 2 2 1337 777 B 1 F n /fm 256 def 357 2 1340 777 B 1 F n /fm 256 def 2 2 1698 777 B 1 F n /fm 256 def 431 2 1701 777 B 1 F n /fm 256 def 2 2 2133 777 B 1 F n /fm 256 def 2 56 276 780 B 1 F n /fm 256 def 2 56 701 780 B 1 F n /fm 256 def 2 56 905 780 B 1 F n /fm 256 def 2 56 1337 780 B 1 F n /fm 256 def 2 56 1698 780 B 1 F n /fm 256 def 2 56 2133 780 B 1 F n 0 0 0 fC gs 422 60 279 777 CB 383 780 214 (integration) 214 SB gr gs 201 60 704 777 CB 792 780 25 (1) 25 SB gr gs 429 60 908 777 CB 1055 780 138 (5.4083) 138 SB gr gs 358 60 1340 777 CB 1451 780 138 (101.48) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 777 CB 1849 783 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 777 CB 1872 780 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 837 B 1 F n /fm 256 def 421 2 279 837 B 1 F n /fm 256 def 2 2 701 837 B 1 F n /fm 256 def 200 2 704 837 B 1 F n /fm 256 def 2 2 905 837 B 1 F n /fm 256 def 428 2 908 837 B 1 F n /fm 256 def 2 2 1337 837 B 1 F n /fm 256 def 357 2 1340 837 B 1 F n /fm 256 def 2 2 1698 837 B 1 F n /fm 256 def 431 2 1701 837 B 1 F n /fm 256 def 2 2 2133 837 B 1 F n /fm 256 def 2 56 276 840 B 1 F n /fm 256 def 2 56 701 840 B 1 F n /fm 256 def 2 56 905 840 B 1 F n /fm 256 def 2 56 1337 840 B 1 F n /fm 256 def 2 56 1698 840 B 1 F n /fm 256 def 2 56 2133 840 B 1 F n 0 0 0 fC gs 422 60 279 837 CB 307 840 367 (of matrix elements) 367 SB gr gs 201 60 704 837 CB 792 840 25 (2) 25 SB gr gs 429 60 908 837 CB 1055 840 138 (5.4085) 138 SB gr gs 358 60 1340 837 CB 1451 840 138 (101.45) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 837 CB 1849 843 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 837 CB 1872 840 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 897 B 1 F n /fm 256 def 421 2 279 897 B 1 F n /fm 256 def 2 2 701 897 B 1 F n /fm 256 def 200 2 704 897 B 1 F n /fm 256 def 2 2 905 897 B 1 F n /fm 256 def 428 2 908 897 B 1 F n /fm 256 def 2 2 1337 897 B 1 F n /fm 256 def 357 2 1340 897 B 1 F n /fm 256 def 2 2 1698 897 B 1 F n /fm 256 def 431 2 1701 897 B 1 F n /fm 256 def 2 2 2133 897 B 1 F n /fm 256 def 2 56 276 900 B 1 F n /fm 256 def 2 56 701 900 B 1 F n /fm 256 def 2 56 905 900 B 1 F n /fm 256 def 2 56 1337 900 B 1 F n /fm 256 def 2 56 1698 900 B 1 F n /fm 256 def 2 56 2133 900 B 1 F n 0 0 0 fC gs 422 60 279 897 CB 355 900 271 (\(parameter 2\)) 271 SB gr gs 201 60 704 897 CB 792 900 25 (3) 25 SB gr gs 429 60 908 897 CB 1055 900 138 (5.4086) 138 SB gr gs 358 60 1340 897 CB 1451 900 138 (101.42) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 897 CB 1849 903 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 897 CB 1872 900 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 957 B 1 F n /fm 256 def 421 2 279 957 B 1 F n /fm 256 def 2 2 701 957 B 1 F n /fm 256 def 200 2 704 957 B 1 F n /fm 256 def 2 2 905 957 B 1 F n /fm 256 def 428 2 908 957 B 1 F n /fm 256 def 2 2 1337 957 B 1 F n /fm 256 def 357 2 1340 957 B 1 F n /fm 256 def 2 2 1698 957 B 1 F n /fm 256 def 431 2 1701 957 B 1 F n /fm 256 def 2 2 2133 957 B 1 F n /fm 256 def 2 56 276 960 B 1 F n /fm 256 def 2 56 701 960 B 1 F n /fm 256 def 2 56 905 960 B 1 F n /fm 256 def 2 56 1337 960 B 1 F n /fm 256 def 2 56 1698 960 B 1 F n /fm 256 def 2 56 2133 960 B 1 F n 0 0 0 fC gs 201 60 704 957 CB 792 960 25 (4) 25 SB gr gs 429 60 908 957 CB 1055 960 138 (5.4086) 138 SB gr gs 358 60 1340 957 CB 1451 960 138 (101.43) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 957 CB 1849 963 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 957 CB 1872 960 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1017 B 1 F n /fm 256 def 421 2 279 1017 B 1 F n /fm 256 def 2 2 701 1017 B 1 F n /fm 256 def 200 2 704 1017 B 1 F n /fm 256 def 2 2 905 1017 B 1 F n /fm 256 def 428 2 908 1017 B 1 F n /fm 256 def 2 2 1337 1017 B 1 F n /fm 256 def 357 2 1340 1017 B 1 F n /fm 256 def 2 2 1698 1017 B 1 F n /fm 256 def 431 2 1701 1017 B 1 F n /fm 256 def 2 2 2133 1017 B 1 F n /fm 256 def 2 56 276 1020 B 1 F n /fm 256 def 2 56 701 1020 B 1 F n /fm 256 def 2 56 905 1020 B 1 F n /fm 256 def 2 56 1337 1020 B 1 F n /fm 256 def 2 56 1698 1020 B 1 F n /fm 256 def 2 56 2133 1020 B 1 F n /fm 256 def 2 2 276 1077 B 1 F n /fm 256 def 421 2 279 1077 B 1 F n /fm 256 def 2 2 701 1077 B 1 F n /fm 256 def 200 2 704 1077 B 1 F n /fm 256 def 2 2 905 1077 B 1 F n /fm 256 def 428 2 908 1077 B 1 F n /fm 256 def 2 2 1337 1077 B 1 F n /fm 256 def 357 2 1340 1077 B 1 F n /fm 256 def 2 2 1698 1077 B 1 F n /fm 256 def 431 2 1701 1077 B 1 F n /fm 256 def 2 2 2133 1077 B 1 F n /fm 256 def 2 56 276 1080 B 1 F n /fm 256 def 2 56 701 1080 B 1 F n /fm 256 def 2 56 905 1080 B 1 F n /fm 256 def 2 56 1337 1080 B 1 F n /fm 256 def 2 56 1698 1080 B 1 F n /fm 256 def 2 56 2133 1080 B 1 F n 0 0 0 fC gs 422 60 279 1077 CB 317 1080 347 (auxiliary basis set) 347 SB gr gs 201 60 704 1077 CB 792 1080 25 (1) 25 SB gr gs 429 60 908 1077 CB 1055 1080 138 (5.4356) 138 SB gr gs 358 60 1340 1077 CB 1463 1080 113 (96.73) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1077 CB 1849 1083 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1077 CB 1872 1080 113 (239.9) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1137 B 1 F n /fm 256 def 421 2 279 1137 B 1 F n /fm 256 def 2 2 701 1137 B 1 F n /fm 256 def 200 2 704 1137 B 1 F n /fm 256 def 2 2 905 1137 B 1 F n /fm 256 def 428 2 908 1137 B 1 F n /fm 256 def 2 2 1337 1137 B 1 F n /fm 256 def 357 2 1340 1137 B 1 F n /fm 256 def 2 2 1698 1137 B 1 F n /fm 256 def 431 2 1701 1137 B 1 F n /fm 256 def 2 2 2133 1137 B 1 F n /fm 256 def 2 56 276 1140 B 1 F n /fm 256 def 2 56 701 1140 B 1 F n /fm 256 def 2 56 905 1140 B 1 F n /fm 256 def 2 56 1337 1140 B 1 F n /fm 256 def 2 56 1698 1140 B 1 F n /fm 256 def 2 56 2133 1140 B 1 F n 0 0 0 fC gs 422 60 279 1137 CB 355 1140 271 (\(parameter 3\)) 271 SB gr gs 201 60 704 1137 CB 792 1140 25 (2) 25 SB gr gs 429 60 908 1137 CB 1055 1140 138 (5.4085) 138 SB gr gs 358 60 1340 1137 CB 1451 1140 138 (101.45) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1137 CB 1849 1143 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1137 CB 1872 1140 113 (245.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1197 B 1 F n /fm 256 def 421 2 279 1197 B 1 F n /fm 256 def 2 2 701 1197 B 1 F n /fm 256 def 200 2 704 1197 B 1 F n /fm 256 def 2 2 905 1197 B 1 F n /fm 256 def 428 2 908 1197 B 1 F n /fm 256 def 2 2 1337 1197 B 1 F n /fm 256 def 357 2 1340 1197 B 1 F n /fm 256 def 2 2 1698 1197 B 1 F n /fm 256 def 431 2 1701 1197 B 1 F n /fm 256 def 2 2 2133 1197 B 1 F n /fm 256 def 2 56 276 1200 B 1 F n /fm 256 def 2 56 701 1200 B 1 F n /fm 256 def 2 56 905 1200 B 1 F n /fm 256 def 2 56 1337 1200 B 1 F n /fm 256 def 2 56 1698 1200 B 1 F n /fm 256 def 2 56 2133 1200 B 1 F n 0 0 0 fC gs 201 60 704 1197 CB 792 1200 25 (3) 25 SB gr gs 429 60 908 1197 CB 1055 1200 138 (5.4088) 138 SB gr gs 358 60 1340 1197 CB 1451 1200 138 (102.06) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1197 CB 1849 1203 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1197 CB 1872 1200 113 (246.0) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1257 B 1 F n /fm 256 def 421 2 279 1257 B 1 F n /fm 256 def 2 2 701 1257 B 1 F n /fm 256 def 200 2 704 1257 B 1 F n /fm 256 def 2 2 905 1257 B 1 F n /fm 256 def 428 2 908 1257 B 1 F n /fm 256 def 2 2 1337 1257 B 1 F n /fm 256 def 357 2 1340 1257 B 1 F n /fm 256 def 2 2 1698 1257 B 1 F n /fm 256 def 431 2 1701 1257 B 1 F n /fm 256 def 2 2 2133 1257 B 1 F n /fm 256 def 2 56 276 1260 B 1 F n /fm 256 def 2 56 701 1260 B 1 F n /fm 256 def 2 56 905 1260 B 1 F n /fm 256 def 2 56 1337 1260 B 1 F n /fm 256 def 2 56 1698 1260 B 1 F n /fm 256 def 2 56 2133 1260 B 1 F n /fm 256 def 2 2 276 1317 B 1 F n /fm 256 def 421 2 279 1317 B 1 F n /fm 256 def 2 2 701 1317 B 1 F n /fm 256 def 200 2 704 1317 B 1 F n /fm 256 def 2 2 905 1317 B 1 F n /fm 256 def 428 2 908 1317 B 1 F n /fm 256 def 2 2 1337 1317 B 1 F n /fm 256 def 357 2 1340 1317 B 1 F n /fm 256 def 2 2 1698 1317 B 1 F n /fm 256 def 431 2 1701 1317 B 1 F n /fm 256 def 2 2 2133 1317 B 1 F n /fm 256 def 2 56 276 1320 B 1 F n /fm 256 def 2 56 701 1320 B 1 F n /fm 256 def 2 56 905 1320 B 1 F n /fm 256 def 2 56 1337 1320 B 1 F n /fm 256 def 2 56 1698 1320 B 1 F n /fm 256 def 2 56 2133 1320 B 1 F n 0 0 0 fC gs 422 60 279 1317 CB 380 1320 220 (experiment) 220 SB gr gs 429 60 908 1317 CB 1080 1320 88 (5.43) 88 SB gr gs 358 60 1340 1317 CB 1482 1320 75 (101) 75 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1317 CB 1868 1323 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1317 CB 1891 1320 75 (216) 75 SB gr 128 128 128 fC /fm 256 def 2 2 276 1377 B 1 F n /fm 256 def 421 2 279 1377 B 1 F n /fm 256 def 2 2 701 1377 B 1 F n /fm 256 def 200 2 704 1377 B 1 F n /fm 256 def 2 2 905 1377 B 1 F n /fm 256 def 428 2 908 1377 B 1 F n /fm 256 def 2 2 1337 1377 B 1 F n /fm 256 def 357 2 1340 1377 B 1 F n /fm 256 def 2 2 1698 1377 B 1 F n /fm 256 def 431 2 1701 1377 B 1 F n /fm 256 def 2 2 2133 1377 B 1 F n /fm 256 def 2 56 276 1380 B 1 F n /fm 256 def 2 2 276 1437 B 1 F n /fm 256 def 2 2 276 1437 B 1 F n /fm 256 def 421 2 279 1437 B 1 F n /fm 256 def 2 56 701 1380 B 1 F n /fm 256 def 2 2 701 1437 B 1 F n /fm 256 def 200 2 704 1437 B 1 F n /fm 256 def 2 56 905 1380 B 1 F n /fm 256 def 2 2 905 1437 B 1 F n /fm 256 def 428 2 908 1437 B 1 F n /fm 256 def 2 56 1337 1380 B 1 F n /fm 256 def 2 2 1337 1437 B 1 F n /fm 256 def 357 2 1340 1437 B 1 F n /fm 256 def 2 56 1698 1380 B 1 F n /fm 256 def 2 2 1698 1437 B 1 F n /fm 256 def 431 2 1701 1437 B 1 F n /fm 256 def 2 56 2133 1380 B 1 F n /fm 256 def 2 2 2133 1437 B 1 F n /fm 256 def 2 2 2133 1437 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 353 1497 147 (Table 4) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 500 1498 1477 ( - Effect of computational parameters on calculated properties of silicon) 1477 SB 465 1551 1400 (\(6-21G* basis set, Dirac-Slater exchange/Perdew-Zunger correlation\).) 1400 SB 128 128 128 fC /fm 256 def 2 2 276 1716 B 1 F n /fm 256 def 2 2 276 1716 B 1 F n /fm 256 def 421 2 279 1716 B 1 F n /fm 256 def 2 2 701 1716 B 1 F n /fm 256 def 200 2 704 1716 B 1 F n /fm 256 def 2 2 905 1716 B 1 F n /fm 256 def 428 2 908 1716 B 1 F n /fm 256 def 2 2 1337 1716 B 1 F n /fm 256 def 357 2 1340 1716 B 1 F n /fm 256 def 2 2 1698 1716 B 1 F n /fm 256 def 457 2 1701 1716 B 1 F n /fm 256 def 2 2 2159 1716 B 1 F n /fm 256 def 2 2 2159 1716 B 1 F n /fm 256 def 2 113 276 1719 B 1 F n /fm 256 def 2 113 701 1719 B 1 F n /fm 256 def 2 113 905 1719 B 1 F n /fm 256 def 2 113 1337 1719 B 1 F n /fm 256 def 2 113 1698 1719 B 1 F n /fm 256 def 2 113 2159 1719 B 1 F n 102 102 102 fC /fm 256 def 421 56 279 1719 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 422 60 279 1716 CB 379 1719 222 (parameter) 222 SB gr 102 102 102 fC /fm 256 def 421 56 279 1776 B 1 F n /fm 256 def 200 56 704 1719 B 1 F n 255 255 255 fC gs 201 60 704 1716 CB 748 1719 113 (value) 113 SB gr 102 102 102 fC /fm 256 def 200 56 704 1776 B 1 F n /fm 256 def 428 56 908 1719 B 1 F n 255 255 255 fC gs 429 60 908 1716 CB 941 1719 365 (lattice parameter) 365 SB gr 102 102 102 fC /fm 256 def 428 56 908 1776 B 1 F n 255 255 255 fC gs 429 60 908 1773 CB 1089 1776 70 (\(\305\)) 70 SB gr 102 102 102 fC /fm 256 def 357 56 1340 1719 B 1 F n 255 255 255 fC gs 358 60 1340 1716 CB 1374 1719 291 (bulk modulus) 291 SB gr 102 102 102 fC /fm 256 def 357 56 1340 1776 B 1 F n 255 255 255 fC gs 358 60 1340 1773 CB 1456 1776 128 (\(GPa\)) 128 SB gr 102 102 102 fC /fm 256 def 457 56 1701 1719 B 1 F n 255 255 255 fC gs 458 60 1701 1716 CB 1726 1719 408 (atomization energy) 408 SB gr 102 102 102 fC /fm 256 def 457 56 1701 1776 B 1 F n 255 255 255 fC gs 458 60 1701 1773 CB 1823 1776 214 (\(kcal/mol\)) 214 SB gr 128 128 128 fC /fm 256 def 2 2 276 1833 B 1 F n /fm 256 def 421 2 279 1833 B 1 F n /fm 256 def 2 2 701 1833 B 1 F n /fm 256 def 200 2 704 1833 B 1 F n /fm 256 def 2 2 905 1833 B 1 F n /fm 256 def 428 2 908 1833 B 1 F n /fm 256 def 2 2 1337 1833 B 1 F n /fm 256 def 357 2 1340 1833 B 1 F n /fm 256 def 2 2 1698 1833 B 1 F n /fm 256 def 457 2 1701 1833 B 1 F n /fm 256 def 2 2 2159 1833 B 1 F n /fm 256 def 2 56 276 1836 B 1 F n /fm 256 def 2 56 701 1836 B 1 F n /fm 256 def 2 56 905 1836 B 1 F n /fm 256 def 2 56 1337 1836 B 1 F n /fm 256 def 2 56 1698 1836 B 1 F n /fm 256 def 2 56 2159 1836 B 1 F n /fm 256 def 2 2 276 1893 B 1 F n /fm 256 def 421 2 279 1893 B 1 F n /fm 256 def 2 2 701 1893 B 1 F n /fm 256 def 200 2 704 1893 B 1 F n /fm 256 def 2 2 905 1893 B 1 F n /fm 256 def 428 2 908 1893 B 1 F n /fm 256 def 2 2 1337 1893 B 1 F n /fm 256 def 357 2 1340 1893 B 1 F n /fm 256 def 2 2 1698 1893 B 1 F n /fm 256 def 457 2 1701 1893 B 1 F n /fm 256 def 2 2 2159 1893 B 1 F n /fm 256 def 2 56 276 1896 B 1 F n /fm 256 def 2 56 701 1896 B 1 F n /fm 256 def 2 56 905 1896 B 1 F n /fm 256 def 2 56 1337 1896 B 1 F n /fm 256 def 2 56 1698 1896 B 1 F n /fm 256 def 2 56 2159 1896 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 422 60 279 1893 CB 356 1896 268 (integration of) 268 SB gr gs 201 60 704 1893 CB 792 1896 25 (1) 25 SB gr gs 429 60 908 1893 CB 1055 1896 138 (3.9289) 138 SB gr gs 358 60 1340 1893 CB 1511 1896 17 (-) 17 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 1893 CB 1874 1899 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 1893 CB 1897 1896 88 (84.8) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 1953 B 1 F n /fm 256 def 421 2 279 1953 B 1 F n /fm 256 def 2 2 701 1953 B 1 F n /fm 256 def 200 2 704 1953 B 1 F n /fm 256 def 2 2 905 1953 B 1 F n /fm 256 def 428 2 908 1953 B 1 F n /fm 256 def 2 2 1337 1953 B 1 F n /fm 256 def 357 2 1340 1953 B 1 F n /fm 256 def 2 2 1698 1953 B 1 F n /fm 256 def 457 2 1701 1953 B 1 F n /fm 256 def 2 2 2159 1953 B 1 F n /fm 256 def 2 56 276 1956 B 1 F n /fm 256 def 2 56 701 1956 B 1 F n /fm 256 def 2 56 905 1956 B 1 F n /fm 256 def 2 56 1337 1956 B 1 F n /fm 256 def 2 56 1698 1956 B 1 F n /fm 256 def 2 56 2159 1956 B 1 F n 0 0 0 fC gs 422 60 279 1953 CB 372 1956 236 (total energy) 236 SB gr gs 201 60 704 1953 CB 792 1956 25 (2) 25 SB gr gs 429 60 908 1953 CB 1055 1956 138 (3.9118) 138 SB gr gs 358 60 1340 1953 CB 1511 1956 17 (-) 17 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 1953 CB 1862 1959 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 1953 CB 1885 1956 113 (103.9) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 2013 B 1 F n /fm 256 def 421 2 279 2013 B 1 F n /fm 256 def 2 2 701 2013 B 1 F n /fm 256 def 200 2 704 2013 B 1 F n /fm 256 def 2 2 905 2013 B 1 F n /fm 256 def 428 2 908 2013 B 1 F n /fm 256 def 2 2 1337 2013 B 1 F n /fm 256 def 357 2 1340 2013 B 1 F n /fm 256 def 2 2 1698 2013 B 1 F n /fm 256 def 457 2 1701 2013 B 1 F n /fm 256 def 2 2 2159 2013 B 1 F n /fm 256 def 2 56 276 2016 B 1 F n /fm 256 def 2 56 701 2016 B 1 F n /fm 256 def 2 56 905 2016 B 1 F n /fm 256 def 2 56 1337 2016 B 1 F n /fm 256 def 2 56 1698 2016 B 1 F n /fm 256 def 2 56 2159 2016 B 1 F n 0 0 0 fC gs 422 60 279 2013 CB 355 2016 271 (\(parameter 1\)) 271 SB gr gs 201 60 704 2013 CB 792 2016 25 (3) 25 SB gr gs 429 60 908 2013 CB 1055 2016 138 (4.0003) 138 SB gr gs 358 60 1340 2013 CB 1463 2016 113 (77.75) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2013 CB 1874 2019 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2013 CB 1897 2016 88 (82.9) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2073 B 1 F n /fm 256 def 421 2 279 2073 B 1 F n /fm 256 def 2 2 701 2073 B 1 F n /fm 256 def 200 2 704 2073 B 1 F n /fm 256 def 2 2 905 2073 B 1 F n /fm 256 def 428 2 908 2073 B 1 F n /fm 256 def 2 2 1337 2073 B 1 F n /fm 256 def 357 2 1340 2073 B 1 F n /fm 256 def 2 2 1698 2073 B 1 F n /fm 256 def 457 2 1701 2073 B 1 F n /fm 256 def 2 2 2159 2073 B 1 F n /fm 256 def 2 56 276 2076 B 1 F n /fm 256 def 2 56 701 2076 B 1 F n /fm 256 def 2 56 905 2076 B 1 F n /fm 256 def 2 56 1337 2076 B 1 F n /fm 256 def 2 56 1698 2076 B 1 F n /fm 256 def 2 56 2159 2076 B 1 F n 0 0 0 fC gs 201 60 704 2073 CB 792 2076 25 (4) 25 SB gr gs 429 60 908 2073 CB 1055 2076 138 (4.0014) 138 SB gr gs 358 60 1340 2073 CB 1463 2076 113 (77.63) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2073 CB 1874 2079 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2073 CB 1897 2076 88 (83.1) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2133 B 1 F n /fm 256 def 421 2 279 2133 B 1 F n /fm 256 def 2 2 701 2133 B 1 F n /fm 256 def 200 2 704 2133 B 1 F n /fm 256 def 2 2 905 2133 B 1 F n /fm 256 def 428 2 908 2133 B 1 F n /fm 256 def 2 2 1337 2133 B 1 F n /fm 256 def 357 2 1340 2133 B 1 F n /fm 256 def 2 2 1698 2133 B 1 F n /fm 256 def 457 2 1701 2133 B 1 F n /fm 256 def 2 2 2159 2133 B 1 F n /fm 256 def 2 56 276 2136 B 1 F n /fm 256 def 2 56 701 2136 B 1 F n /fm 256 def 2 56 905 2136 B 1 F n /fm 256 def 2 56 1337 2136 B 1 F n /fm 256 def 2 56 1698 2136 B 1 F n /fm 256 def 2 56 2159 2136 B 1 F n /fm 256 def 2 2 276 2193 B 1 F n /fm 256 def 421 2 279 2193 B 1 F n /fm 256 def 2 2 701 2193 B 1 F n /fm 256 def 200 2 704 2193 B 1 F n /fm 256 def 2 2 905 2193 B 1 F n /fm 256 def 428 2 908 2193 B 1 F n /fm 256 def 2 2 1337 2193 B 1 F n /fm 256 def 357 2 1340 2193 B 1 F n /fm 256 def 2 2 1698 2193 B 1 F n /fm 256 def 457 2 1701 2193 B 1 F n /fm 256 def 2 2 2159 2193 B 1 F n /fm 256 def 2 56 276 2196 B 1 F n /fm 256 def 2 56 701 2196 B 1 F n /fm 256 def 2 56 905 2196 B 1 F n /fm 256 def 2 56 1337 2196 B 1 F n /fm 256 def 2 56 1698 2196 B 1 F n /fm 256 def 2 56 2159 2196 B 1 F n 0 0 0 fC gs 422 60 279 2193 CB 383 2196 214 (integration) 214 SB gr gs 201 60 704 2193 CB 792 2196 25 (1) 25 SB gr gs 429 60 908 2193 CB 1055 2196 138 (4.0001) 138 SB gr gs 358 60 1340 2193 CB 1463 2196 113 (78.01) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2193 CB 1874 2199 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2193 CB 1897 2196 88 (82.8) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2253 B 1 F n /fm 256 def 421 2 279 2253 B 1 F n /fm 256 def 2 2 701 2253 B 1 F n /fm 256 def 200 2 704 2253 B 1 F n /fm 256 def 2 2 905 2253 B 1 F n /fm 256 def 428 2 908 2253 B 1 F n /fm 256 def 2 2 1337 2253 B 1 F n /fm 256 def 357 2 1340 2253 B 1 F n /fm 256 def 2 2 1698 2253 B 1 F n /fm 256 def 457 2 1701 2253 B 1 F n /fm 256 def 2 2 2159 2253 B 1 F n /fm 256 def 2 56 276 2256 B 1 F n /fm 256 def 2 56 701 2256 B 1 F n /fm 256 def 2 56 905 2256 B 1 F n /fm 256 def 2 56 1337 2256 B 1 F n /fm 256 def 2 56 1698 2256 B 1 F n /fm 256 def 2 56 2159 2256 B 1 F n 0 0 0 fC gs 422 60 279 2253 CB 307 2256 367 (of matrix elements) 367 SB gr gs 201 60 704 2253 CB 792 2256 25 (2) 25 SB gr gs 429 60 908 2253 CB 1055 2256 138 (4.0003) 138 SB gr gs 358 60 1340 2253 CB 1463 2256 113 (77.75) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2253 CB 1874 2259 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2253 CB 1897 2256 88 (82.8) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2313 B 1 F n /fm 256 def 421 2 279 2313 B 1 F n /fm 256 def 2 2 701 2313 B 1 F n /fm 256 def 200 2 704 2313 B 1 F n /fm 256 def 2 2 905 2313 B 1 F n /fm 256 def 428 2 908 2313 B 1 F n /fm 256 def 2 2 1337 2313 B 1 F n /fm 256 def 357 2 1340 2313 B 1 F n /fm 256 def 2 2 1698 2313 B 1 F n /fm 256 def 457 2 1701 2313 B 1 F n /fm 256 def 2 2 2159 2313 B 1 F n /fm 256 def 2 56 276 2316 B 1 F n /fm 256 def 2 56 701 2316 B 1 F n /fm 256 def 2 56 905 2316 B 1 F n /fm 256 def 2 56 1337 2316 B 1 F n /fm 256 def 2 56 1698 2316 B 1 F n /fm 256 def 2 56 2159 2316 B 1 F n 0 0 0 fC gs 422 60 279 2313 CB 355 2316 271 (\(parameter 2\)) 271 SB gr gs 201 60 704 2313 CB 792 2316 25 (3) 25 SB gr gs 429 60 908 2313 CB 1055 2316 138 (4.0003) 138 SB gr gs 358 60 1340 2313 CB 1463 2316 113 (77.75) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2313 CB 1874 2319 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2313 CB 1897 2316 88 (82.9) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2373 B 1 F n /fm 256 def 421 2 279 2373 B 1 F n /fm 256 def 2 2 701 2373 B 1 F n /fm 256 def 200 2 704 2373 B 1 F n /fm 256 def 2 2 905 2373 B 1 F n /fm 256 def 428 2 908 2373 B 1 F n /fm 256 def 2 2 1337 2373 B 1 F n /fm 256 def 357 2 1340 2373 B 1 F n /fm 256 def 2 2 1698 2373 B 1 F n /fm 256 def 457 2 1701 2373 B 1 F n /fm 256 def 2 2 2159 2373 B 1 F n /fm 256 def 2 56 276 2376 B 1 F n /fm 256 def 2 56 701 2376 B 1 F n /fm 256 def 2 56 905 2376 B 1 F n /fm 256 def 2 56 1337 2376 B 1 F n /fm 256 def 2 56 1698 2376 B 1 F n /fm 256 def 2 56 2159 2376 B 1 F n 0 0 0 fC gs 201 60 704 2373 CB 792 2376 25 (4) 25 SB gr gs 429 60 908 2373 CB 1055 2376 138 (4.0003) 138 SB gr gs 358 60 1340 2373 CB 1463 2376 113 (77.75) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2373 CB 1874 2379 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2373 CB 1897 2376 88 (82.9) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2433 B 1 F n /fm 256 def 421 2 279 2433 B 1 F n /fm 256 def 2 2 701 2433 B 1 F n /fm 256 def 200 2 704 2433 B 1 F n /fm 256 def 2 2 905 2433 B 1 F n /fm 256 def 428 2 908 2433 B 1 F n /fm 256 def 2 2 1337 2433 B 1 F n /fm 256 def 357 2 1340 2433 B 1 F n /fm 256 def 2 2 1698 2433 B 1 F n /fm 256 def 457 2 1701 2433 B 1 F n /fm 256 def 2 2 2159 2433 B 1 F n /fm 256 def 2 56 276 2436 B 1 F n /fm 256 def 2 56 701 2436 B 1 F n /fm 256 def 2 56 905 2436 B 1 F n /fm 256 def 2 56 1337 2436 B 1 F n /fm 256 def 2 56 1698 2436 B 1 F n /fm 256 def 2 56 2159 2436 B 1 F n /fm 256 def 2 2 276 2493 B 1 F n /fm 256 def 421 2 279 2493 B 1 F n /fm 256 def 2 2 701 2493 B 1 F n /fm 256 def 200 2 704 2493 B 1 F n /fm 256 def 2 2 905 2493 B 1 F n /fm 256 def 428 2 908 2493 B 1 F n /fm 256 def 2 2 1337 2493 B 1 F n /fm 256 def 357 2 1340 2493 B 1 F n /fm 256 def 2 2 1698 2493 B 1 F n /fm 256 def 457 2 1701 2493 B 1 F n /fm 256 def 2 2 2159 2493 B 1 F n /fm 256 def 2 56 276 2496 B 1 F n /fm 256 def 2 56 701 2496 B 1 F n /fm 256 def 2 56 905 2496 B 1 F n /fm 256 def 2 56 1337 2496 B 1 F n /fm 256 def 2 56 1698 2496 B 1 F n /fm 256 def 2 56 2159 2496 B 1 F n 0 0 0 fC gs 422 60 279 2493 CB 317 2496 347 (auxiliary basis set) 347 SB gr gs 201 60 704 2493 CB 792 2496 25 (1) 25 SB gr gs 429 60 908 2493 CB 1055 2496 138 (3.9753) 138 SB gr gs 358 60 1340 2493 CB 1463 2496 113 (82.52) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2493 CB 1874 2499 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2493 CB 1897 2496 88 (78.5) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2553 B 1 F n /fm 256 def 421 2 279 2553 B 1 F n /fm 256 def 2 2 701 2553 B 1 F n /fm 256 def 200 2 704 2553 B 1 F n /fm 256 def 2 2 905 2553 B 1 F n /fm 256 def 428 2 908 2553 B 1 F n /fm 256 def 2 2 1337 2553 B 1 F n /fm 256 def 357 2 1340 2553 B 1 F n /fm 256 def 2 2 1698 2553 B 1 F n /fm 256 def 457 2 1701 2553 B 1 F n /fm 256 def 2 2 2159 2553 B 1 F n /fm 256 def 2 56 276 2556 B 1 F n /fm 256 def 2 56 701 2556 B 1 F n /fm 256 def 2 56 905 2556 B 1 F n /fm 256 def 2 56 1337 2556 B 1 F n /fm 256 def 2 56 1698 2556 B 1 F n /fm 256 def 2 56 2159 2556 B 1 F n 0 0 0 fC gs 422 60 279 2553 CB 355 2556 271 (\(parameter 3\)) 271 SB gr gs 201 60 704 2553 CB 792 2556 25 (2) 25 SB gr gs 429 60 908 2553 CB 1055 2556 138 (4.0003) 138 SB gr gs 358 60 1340 2553 CB 1463 2556 113 (77.75) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2553 CB 1874 2559 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2553 CB 1897 2556 88 (82.9) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2613 B 1 F n /fm 256 def 421 2 279 2613 B 1 F n /fm 256 def 2 2 701 2613 B 1 F n /fm 256 def 200 2 704 2613 B 1 F n /fm 256 def 2 2 905 2613 B 1 F n /fm 256 def 428 2 908 2613 B 1 F n /fm 256 def 2 2 1337 2613 B 1 F n /fm 256 def 357 2 1340 2613 B 1 F n /fm 256 def 2 2 1698 2613 B 1 F n /fm 256 def 457 2 1701 2613 B 1 F n /fm 256 def 2 2 2159 2613 B 1 F n /fm 256 def 2 56 276 2616 B 1 F n /fm 256 def 2 56 701 2616 B 1 F n /fm 256 def 2 56 905 2616 B 1 F n /fm 256 def 2 56 1337 2616 B 1 F n /fm 256 def 2 56 1698 2616 B 1 F n /fm 256 def 2 56 2159 2616 B 1 F n 0 0 0 fC gs 201 60 704 2613 CB 792 2616 25 (3) 25 SB gr gs 429 60 908 2613 CB 1055 2616 138 (4.0003) 138 SB gr gs 358 60 1340 2613 CB 1463 2616 113 (77.75) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2613 CB 1874 2619 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2613 CB 1897 2616 88 (82.9) 88 SB gr 128 128 128 fC /fm 256 def 2 2 276 2673 B 1 F n /fm 256 def 421 2 279 2673 B 1 F n /fm 256 def 2 2 701 2673 B 1 F n /fm 256 def 200 2 704 2673 B 1 F n /fm 256 def 2 2 905 2673 B 1 F n /fm 256 def 428 2 908 2673 B 1 F n /fm 256 def 2 2 1337 2673 B 1 F n /fm 256 def 357 2 1340 2673 B 1 F n /fm 256 def 2 2 1698 2673 B 1 F n /fm 256 def 457 2 1701 2673 B 1 F n /fm 256 def 2 2 2159 2673 B 1 F n /fm 256 def 2 56 276 2676 B 1 F n /fm 256 def 2 56 701 2676 B 1 F n /fm 256 def 2 56 905 2676 B 1 F n /fm 256 def 2 56 1337 2676 B 1 F n /fm 256 def 2 56 1698 2676 B 1 F n /fm 256 def 2 56 2159 2676 B 1 F n /fm 256 def 2 2 276 2733 B 1 F n /fm 256 def 421 2 279 2733 B 1 F n /fm 256 def 2 2 701 2733 B 1 F n /fm 256 def 200 2 704 2733 B 1 F n /fm 256 def 2 2 905 2733 B 1 F n /fm 256 def 428 2 908 2733 B 1 F n /fm 256 def 2 2 1337 2733 B 1 F n /fm 256 def 357 2 1340 2733 B 1 F n /fm 256 def 2 2 1698 2733 B 1 F n /fm 256 def 457 2 1701 2733 B 1 F n /fm 256 def 2 2 2159 2733 B 1 F n /fm 256 def 2 59 276 2736 B 1 F n /fm 256 def 2 59 701 2736 B 1 F n /fm 256 def 2 59 905 2736 B 1 F n /fm 256 def 2 59 1337 2736 B 1 F n /fm 256 def 2 59 1698 2736 B 1 F n /fm 256 def 2 59 2159 2736 B 1 F n 0 0 0 fC gs 422 60 279 2733 CB 380 2736 220 (experiment) 220 SB gr gs 429 60 908 2733 CB 1080 2736 88 (4.05) 88 SB gr gs 358 60 1340 2733 CB 1495 2736 50 (76) 50 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2733 CB 1893 2739 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 458 60 1701 2733 CB 1916 2736 50 (77) 50 SB gr 128 128 128 fC /fm 256 def 2 2 276 2793 B 1 F n /fm 256 def 421 2 279 2793 B 1 F n /fm 256 def 2 2 701 2793 B 1 F n /fm 256 def 200 2 704 2793 B 1 F n /fm 256 def 2 2 905 2793 B 1 F n /fm 256 def 428 2 908 2793 B 1 F n /fm 256 def 2 2 1337 2793 B 1 F n /fm 256 def 357 2 1340 2793 B 1 F n /fm 256 def 2 2 1698 2793 B 1 F n /fm 256 def 457 2 1701 2793 B 1 F n /fm 256 def 2 2 2159 2793 B 1 F n /fm 256 def 2 56 276 2796 B 1 F n /fm 256 def 2 2 276 2853 B 1 F n /fm 256 def 2 2 276 2853 B 1 F n /fm 256 def 421 2 279 2853 B 1 F n /fm 256 def 2 56 701 2796 B 1 F n /fm 256 def 2 2 701 2853 B 1 F n /fm 256 def 200 2 704 2853 B 1 F n /fm 256 def 2 56 905 2796 B 1 F n /fm 256 def 2 2 905 2853 B 1 F n /fm 256 def 428 2 908 2853 B 1 F n /fm 256 def 2 56 1337 2796 B 1 F n /fm 256 def 2 2 1337 2853 B 1 F n /fm 256 def 357 2 1340 2853 B 1 F n /fm 256 def 2 56 1698 2796 B 1 F n /fm 256 def 2 2 1698 2853 B 1 F n /fm 256 def 457 2 1701 2853 B 1 F n /fm 256 def 2 56 2159 2796 B 1 F n /fm 256 def 2 2 2159 2853 B 1 F n /fm 256 def 2 2 2159 2853 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 309 2913 147 (Table 5) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 456 2914 1565 ( - Effect of computational parameters on calculated properties of aluminium) 1565 SB 474 2967 1382 (\(8-31G basis set, Dirac-Slater exchange/Perdew-Zunger correlation\).) 1382 SB EJ RS %%PageTrailer SS 0 0 25 25 777 1169 300 SM 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 50 57 1140 73 CB 1140 73 50 (20) 50 SB gr 128 128 128 fC /fm 256 def 2 2 276 225 B 1 F n /fm 256 def 2 2 276 225 B 1 F n /fm 256 def 421 2 279 225 B 1 F n /fm 256 def 2 2 701 225 B 1 F n /fm 256 def 200 2 704 225 B 1 F n /fm 256 def 2 2 905 225 B 1 F n /fm 256 def 428 2 908 225 B 1 F n /fm 256 def 2 2 1337 225 B 1 F n /fm 256 def 357 2 1340 225 B 1 F n /fm 256 def 2 2 1698 225 B 1 F n /fm 256 def 431 2 1701 225 B 1 F n /fm 256 def 2 2 2133 225 B 1 F n /fm 256 def 2 2 2133 225 B 1 F n /fm 256 def 2 113 276 228 B 1 F n /fm 256 def 2 113 701 228 B 1 F n /fm 256 def 2 113 905 228 B 1 F n /fm 256 def 2 113 1337 228 B 1 F n /fm 256 def 2 113 1698 228 B 1 F n /fm 256 def 2 113 2133 228 B 1 F n 102 102 102 fC /fm 256 def 421 56 279 228 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 422 60 279 225 CB 379 228 222 (parameter) 222 SB gr 102 102 102 fC /fm 256 def 421 56 279 285 B 1 F n /fm 256 def 200 56 704 228 B 1 F n 255 255 255 fC gs 201 60 704 225 CB 748 228 113 (value) 113 SB gr 102 102 102 fC /fm 256 def 200 56 704 285 B 1 F n /fm 256 def 428 56 908 228 B 1 F n 255 255 255 fC gs 429 60 908 225 CB 941 228 365 (lattice parameter) 365 SB gr 102 102 102 fC /fm 256 def 428 56 908 285 B 1 F n 255 255 255 fC gs 429 60 908 282 CB 1089 285 70 (\(\305\)) 70 SB gr 102 102 102 fC /fm 256 def 357 56 1340 228 B 1 F n 255 255 255 fC gs 358 60 1340 225 CB 1374 228 291 (bulk modulus) 291 SB gr 102 102 102 fC /fm 256 def 357 56 1340 285 B 1 F n 255 255 255 fC gs 358 60 1340 282 CB 1456 285 128 (\(GPa\)) 128 SB gr 102 102 102 fC /fm 256 def 431 56 1701 228 B 1 F n 255 255 255 fC gs 432 60 1701 225 CB 1774 228 286 (lattice energy) 286 SB gr 102 102 102 fC /fm 256 def 431 56 1701 285 B 1 F n 255 255 255 fC gs 432 60 1701 282 CB 1810 285 214 (\(kcal/mol\)) 214 SB gr 128 128 128 fC /fm 256 def 2 2 276 342 B 1 F n /fm 256 def 421 2 279 342 B 1 F n /fm 256 def 2 2 701 342 B 1 F n /fm 256 def 200 2 704 342 B 1 F n /fm 256 def 2 2 905 342 B 1 F n /fm 256 def 428 2 908 342 B 1 F n /fm 256 def 2 2 1337 342 B 1 F n /fm 256 def 357 2 1340 342 B 1 F n /fm 256 def 2 2 1698 342 B 1 F n /fm 256 def 431 2 1701 342 B 1 F n /fm 256 def 2 2 2133 342 B 1 F n /fm 256 def 2 56 276 345 B 1 F n /fm 256 def 2 56 701 345 B 1 F n /fm 256 def 2 56 905 345 B 1 F n /fm 256 def 2 56 1337 345 B 1 F n /fm 256 def 2 56 1698 345 B 1 F n /fm 256 def 2 56 2133 345 B 1 F n /fm 256 def 2 2 276 402 B 1 F n /fm 256 def 421 2 279 402 B 1 F n /fm 256 def 2 2 701 402 B 1 F n /fm 256 def 200 2 704 402 B 1 F n /fm 256 def 2 2 905 402 B 1 F n /fm 256 def 428 2 908 402 B 1 F n /fm 256 def 2 2 1337 402 B 1 F n /fm 256 def 357 2 1340 402 B 1 F n /fm 256 def 2 2 1698 402 B 1 F n /fm 256 def 431 2 1701 402 B 1 F n /fm 256 def 2 2 2133 402 B 1 F n /fm 256 def 2 56 276 405 B 1 F n /fm 256 def 2 56 701 405 B 1 F n /fm 256 def 2 56 905 405 B 1 F n /fm 256 def 2 56 1337 405 B 1 F n /fm 256 def 2 56 1698 405 B 1 F n /fm 256 def 2 56 2133 405 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 422 60 279 402 CB 356 405 268 (integration of) 268 SB gr gs 201 60 704 402 CB 792 405 25 (1) 25 SB gr gs 429 60 908 402 CB 1055 405 138 (5.3066) 138 SB gr gs 358 60 1340 402 CB 1511 405 17 (-) 17 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 402 CB 1849 408 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 402 CB 1872 405 113 (141.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 462 B 1 F n /fm 256 def 421 2 279 462 B 1 F n /fm 256 def 2 2 701 462 B 1 F n /fm 256 def 200 2 704 462 B 1 F n /fm 256 def 2 2 905 462 B 1 F n /fm 256 def 428 2 908 462 B 1 F n /fm 256 def 2 2 1337 462 B 1 F n /fm 256 def 357 2 1340 462 B 1 F n /fm 256 def 2 2 1698 462 B 1 F n /fm 256 def 431 2 1701 462 B 1 F n /fm 256 def 2 2 2133 462 B 1 F n /fm 256 def 2 56 276 465 B 1 F n /fm 256 def 2 56 701 465 B 1 F n /fm 256 def 2 56 905 465 B 1 F n /fm 256 def 2 56 1337 465 B 1 F n /fm 256 def 2 56 1698 465 B 1 F n /fm 256 def 2 56 2133 465 B 1 F n 0 0 0 fC gs 422 60 279 462 CB 372 465 236 (total energy) 236 SB gr gs 201 60 704 462 CB 792 465 25 (2) 25 SB gr gs 429 60 908 462 CB 1055 465 138 (5.2822) 138 SB gr gs 358 60 1340 462 CB 1511 465 17 (-) 17 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 462 CB 1849 468 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 462 CB 1872 465 113 (216.9) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 522 B 1 F n /fm 256 def 421 2 279 522 B 1 F n /fm 256 def 2 2 701 522 B 1 F n /fm 256 def 200 2 704 522 B 1 F n /fm 256 def 2 2 905 522 B 1 F n /fm 256 def 428 2 908 522 B 1 F n /fm 256 def 2 2 1337 522 B 1 F n /fm 256 def 357 2 1340 522 B 1 F n /fm 256 def 2 2 1698 522 B 1 F n /fm 256 def 431 2 1701 522 B 1 F n /fm 256 def 2 2 2133 522 B 1 F n /fm 256 def 2 56 276 525 B 1 F n /fm 256 def 2 56 701 525 B 1 F n /fm 256 def 2 56 905 525 B 1 F n /fm 256 def 2 56 1337 525 B 1 F n /fm 256 def 2 56 1698 525 B 1 F n /fm 256 def 2 56 2133 525 B 1 F n 0 0 0 fC gs 422 60 279 522 CB 355 525 271 (\(parameter 1\)) 271 SB gr gs 201 60 704 522 CB 792 525 25 (3) 25 SB gr gs 429 60 908 522 CB 1055 525 138 (5.5044) 138 SB gr gs 358 60 1340 522 CB 1463 525 113 (34.14) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 522 CB 1849 528 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 522 CB 1872 525 113 (198.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 582 B 1 F n /fm 256 def 421 2 279 582 B 1 F n /fm 256 def 2 2 701 582 B 1 F n /fm 256 def 200 2 704 582 B 1 F n /fm 256 def 2 2 905 582 B 1 F n /fm 256 def 428 2 908 582 B 1 F n /fm 256 def 2 2 1337 582 B 1 F n /fm 256 def 357 2 1340 582 B 1 F n /fm 256 def 2 2 1698 582 B 1 F n /fm 256 def 431 2 1701 582 B 1 F n /fm 256 def 2 2 2133 582 B 1 F n /fm 256 def 2 56 276 585 B 1 F n /fm 256 def 2 56 701 585 B 1 F n /fm 256 def 2 56 905 585 B 1 F n /fm 256 def 2 56 1337 585 B 1 F n /fm 256 def 2 56 1698 585 B 1 F n /fm 256 def 2 56 2133 585 B 1 F n 0 0 0 fC gs 201 60 704 582 CB 792 585 25 (4) 25 SB gr gs 429 60 908 582 CB 1055 585 138 (5.4985) 138 SB gr gs 358 60 1340 582 CB 1463 585 113 (33.81) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 582 CB 1849 588 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 582 CB 1872 585 113 (200.7) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 642 B 1 F n /fm 256 def 421 2 279 642 B 1 F n /fm 256 def 2 2 701 642 B 1 F n /fm 256 def 200 2 704 642 B 1 F n /fm 256 def 2 2 905 642 B 1 F n /fm 256 def 428 2 908 642 B 1 F n /fm 256 def 2 2 1337 642 B 1 F n /fm 256 def 357 2 1340 642 B 1 F n /fm 256 def 2 2 1698 642 B 1 F n /fm 256 def 431 2 1701 642 B 1 F n /fm 256 def 2 2 2133 642 B 1 F n /fm 256 def 2 56 276 645 B 1 F n /fm 256 def 2 56 701 645 B 1 F n /fm 256 def 2 56 905 645 B 1 F n /fm 256 def 2 56 1337 645 B 1 F n /fm 256 def 2 56 1698 645 B 1 F n /fm 256 def 2 56 2133 645 B 1 F n /fm 256 def 2 2 276 702 B 1 F n /fm 256 def 421 2 279 702 B 1 F n /fm 256 def 2 2 701 702 B 1 F n /fm 256 def 200 2 704 702 B 1 F n /fm 256 def 2 2 905 702 B 1 F n /fm 256 def 428 2 908 702 B 1 F n /fm 256 def 2 2 1337 702 B 1 F n /fm 256 def 357 2 1340 702 B 1 F n /fm 256 def 2 2 1698 702 B 1 F n /fm 256 def 431 2 1701 702 B 1 F n /fm 256 def 2 2 2133 702 B 1 F n /fm 256 def 2 56 276 705 B 1 F n /fm 256 def 2 56 701 705 B 1 F n /fm 256 def 2 56 905 705 B 1 F n /fm 256 def 2 56 1337 705 B 1 F n /fm 256 def 2 56 1698 705 B 1 F n /fm 256 def 2 56 2133 705 B 1 F n 0 0 0 fC gs 422 60 279 702 CB 383 705 214 (integration) 214 SB gr gs 201 60 704 702 CB 792 705 25 (1) 25 SB gr gs 429 60 908 702 CB 1055 705 138 (5.5041) 138 SB gr gs 358 60 1340 702 CB 1511 705 17 (-) 17 SB gr gs 432 60 1701 702 CB 1909 705 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 276 762 B 1 F n /fm 256 def 421 2 279 762 B 1 F n /fm 256 def 2 2 701 762 B 1 F n /fm 256 def 200 2 704 762 B 1 F n /fm 256 def 2 2 905 762 B 1 F n /fm 256 def 428 2 908 762 B 1 F n /fm 256 def 2 2 1337 762 B 1 F n /fm 256 def 357 2 1340 762 B 1 F n /fm 256 def 2 2 1698 762 B 1 F n /fm 256 def 431 2 1701 762 B 1 F n /fm 256 def 2 2 2133 762 B 1 F n /fm 256 def 2 56 276 765 B 1 F n /fm 256 def 2 56 701 765 B 1 F n /fm 256 def 2 56 905 765 B 1 F n /fm 256 def 2 56 1337 765 B 1 F n /fm 256 def 2 56 1698 765 B 1 F n /fm 256 def 2 56 2133 765 B 1 F n 0 0 0 fC gs 422 60 279 762 CB 307 765 367 (of matrix elements) 367 SB gr gs 201 60 704 762 CB 792 765 25 (2) 25 SB gr gs 429 60 908 762 CB 1055 765 138 (5.5044) 138 SB gr gs 358 60 1340 762 CB 1463 765 113 (34.14) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 762 CB 1849 768 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 762 CB 1872 765 113 (198.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 822 B 1 F n /fm 256 def 421 2 279 822 B 1 F n /fm 256 def 2 2 701 822 B 1 F n /fm 256 def 200 2 704 822 B 1 F n /fm 256 def 2 2 905 822 B 1 F n /fm 256 def 428 2 908 822 B 1 F n /fm 256 def 2 2 1337 822 B 1 F n /fm 256 def 357 2 1340 822 B 1 F n /fm 256 def 2 2 1698 822 B 1 F n /fm 256 def 431 2 1701 822 B 1 F n /fm 256 def 2 2 2133 822 B 1 F n /fm 256 def 2 56 276 825 B 1 F n /fm 256 def 2 56 701 825 B 1 F n /fm 256 def 2 56 905 825 B 1 F n /fm 256 def 2 56 1337 825 B 1 F n /fm 256 def 2 56 1698 825 B 1 F n /fm 256 def 2 56 2133 825 B 1 F n 0 0 0 fC gs 422 60 279 822 CB 355 825 271 (\(parameter 2\)) 271 SB gr gs 201 60 704 822 CB 792 825 25 (3) 25 SB gr gs 429 60 908 822 CB 1055 825 138 (5.5044) 138 SB gr gs 358 60 1340 822 CB 1463 825 113 (34.13) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 822 CB 1849 828 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 822 CB 1872 825 113 (198.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 882 B 1 F n /fm 256 def 421 2 279 882 B 1 F n /fm 256 def 2 2 701 882 B 1 F n /fm 256 def 200 2 704 882 B 1 F n /fm 256 def 2 2 905 882 B 1 F n /fm 256 def 428 2 908 882 B 1 F n /fm 256 def 2 2 1337 882 B 1 F n /fm 256 def 357 2 1340 882 B 1 F n /fm 256 def 2 2 1698 882 B 1 F n /fm 256 def 431 2 1701 882 B 1 F n /fm 256 def 2 2 2133 882 B 1 F n /fm 256 def 2 56 276 885 B 1 F n /fm 256 def 2 56 701 885 B 1 F n /fm 256 def 2 56 905 885 B 1 F n /fm 256 def 2 56 1337 885 B 1 F n /fm 256 def 2 56 1698 885 B 1 F n /fm 256 def 2 56 2133 885 B 1 F n 0 0 0 fC gs 201 60 704 882 CB 792 885 25 (4) 25 SB gr gs 429 60 908 882 CB 1055 885 138 (5.5044) 138 SB gr gs 358 60 1340 882 CB 1463 885 113 (34.13) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 882 CB 1849 888 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 882 CB 1872 885 113 (198.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 942 B 1 F n /fm 256 def 421 2 279 942 B 1 F n /fm 256 def 2 2 701 942 B 1 F n /fm 256 def 200 2 704 942 B 1 F n /fm 256 def 2 2 905 942 B 1 F n /fm 256 def 428 2 908 942 B 1 F n /fm 256 def 2 2 1337 942 B 1 F n /fm 256 def 357 2 1340 942 B 1 F n /fm 256 def 2 2 1698 942 B 1 F n /fm 256 def 431 2 1701 942 B 1 F n /fm 256 def 2 2 2133 942 B 1 F n /fm 256 def 2 56 276 945 B 1 F n /fm 256 def 2 56 701 945 B 1 F n /fm 256 def 2 56 905 945 B 1 F n /fm 256 def 2 56 1337 945 B 1 F n /fm 256 def 2 56 1698 945 B 1 F n /fm 256 def 2 56 2133 945 B 1 F n /fm 256 def 2 2 276 1002 B 1 F n /fm 256 def 421 2 279 1002 B 1 F n /fm 256 def 2 2 701 1002 B 1 F n /fm 256 def 200 2 704 1002 B 1 F n /fm 256 def 2 2 905 1002 B 1 F n /fm 256 def 428 2 908 1002 B 1 F n /fm 256 def 2 2 1337 1002 B 1 F n /fm 256 def 357 2 1340 1002 B 1 F n /fm 256 def 2 2 1698 1002 B 1 F n /fm 256 def 431 2 1701 1002 B 1 F n /fm 256 def 2 2 2133 1002 B 1 F n /fm 256 def 2 56 276 1005 B 1 F n /fm 256 def 2 56 701 1005 B 1 F n /fm 256 def 2 56 905 1005 B 1 F n /fm 256 def 2 56 1337 1005 B 1 F n /fm 256 def 2 56 1698 1005 B 1 F n /fm 256 def 2 56 2133 1005 B 1 F n 0 0 0 fC gs 422 60 279 1002 CB 317 1005 347 (auxiliary basis set) 347 SB gr gs 201 60 704 1002 CB 792 1005 25 (1) 25 SB gr gs 429 60 908 1002 CB 1055 1005 138 (5.3555) 138 SB gr gs 358 60 1340 1002 CB 1463 1005 113 (32.44) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1002 CB 1849 1008 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1002 CB 1872 1005 113 (145.4) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1062 B 1 F n /fm 256 def 421 2 279 1062 B 1 F n /fm 256 def 2 2 701 1062 B 1 F n /fm 256 def 200 2 704 1062 B 1 F n /fm 256 def 2 2 905 1062 B 1 F n /fm 256 def 428 2 908 1062 B 1 F n /fm 256 def 2 2 1337 1062 B 1 F n /fm 256 def 357 2 1340 1062 B 1 F n /fm 256 def 2 2 1698 1062 B 1 F n /fm 256 def 431 2 1701 1062 B 1 F n /fm 256 def 2 2 2133 1062 B 1 F n /fm 256 def 2 56 276 1065 B 1 F n /fm 256 def 2 56 701 1065 B 1 F n /fm 256 def 2 56 905 1065 B 1 F n /fm 256 def 2 56 1337 1065 B 1 F n /fm 256 def 2 56 1698 1065 B 1 F n /fm 256 def 2 56 2133 1065 B 1 F n 0 0 0 fC gs 422 60 279 1062 CB 355 1065 271 (\(parameter 3\)) 271 SB gr gs 201 60 704 1062 CB 792 1065 25 (2) 25 SB gr gs 429 60 908 1062 CB 1055 1065 138 (5.5044) 138 SB gr gs 358 60 1340 1062 CB 1463 1065 113 (34.14) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1062 CB 1849 1068 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1062 CB 1872 1065 113 (198.5) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1122 B 1 F n /fm 256 def 421 2 279 1122 B 1 F n /fm 256 def 2 2 701 1122 B 1 F n /fm 256 def 200 2 704 1122 B 1 F n /fm 256 def 2 2 905 1122 B 1 F n /fm 256 def 428 2 908 1122 B 1 F n /fm 256 def 2 2 1337 1122 B 1 F n /fm 256 def 357 2 1340 1122 B 1 F n /fm 256 def 2 2 1698 1122 B 1 F n /fm 256 def 431 2 1701 1122 B 1 F n /fm 256 def 2 2 2133 1122 B 1 F n /fm 256 def 2 56 276 1125 B 1 F n /fm 256 def 2 56 701 1125 B 1 F n /fm 256 def 2 56 905 1125 B 1 F n /fm 256 def 2 56 1337 1125 B 1 F n /fm 256 def 2 56 1698 1125 B 1 F n /fm 256 def 2 56 2133 1125 B 1 F n 0 0 0 fC gs 201 60 704 1122 CB 792 1125 25 (3) 25 SB gr gs 429 60 908 1122 CB 1055 1125 138 (5.5039) 138 SB gr gs 358 60 1340 1122 CB 1463 1125 113 (34.28) 113 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1122 CB 1849 1128 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 432 60 1701 1122 CB 1872 1125 113 (198.3) 113 SB gr 128 128 128 fC /fm 256 def 2 2 276 1182 B 1 F n /fm 256 def 421 2 279 1182 B 1 F n /fm 256 def 2 2 701 1182 B 1 F n /fm 256 def 200 2 704 1182 B 1 F n /fm 256 def 2 2 905 1182 B 1 F n /fm 256 def 428 2 908 1182 B 1 F n /fm 256 def 2 2 1337 1182 B 1 F n /fm 256 def 357 2 1340 1182 B 1 F n /fm 256 def 2 2 1698 1182 B 1 F n /fm 256 def 431 2 1701 1182 B 1 F n /fm 256 def 2 2 2133 1182 B 1 F n /fm 256 def 2 56 276 1185 B 1 F n /fm 256 def 2 56 701 1185 B 1 F n /fm 256 def 2 56 905 1185 B 1 F n /fm 256 def 2 56 1337 1185 B 1 F n /fm 256 def 2 56 1698 1185 B 1 F n /fm 256 def 2 56 2133 1185 B 1 F n /fm 256 def 2 2 276 1242 B 1 F n /fm 256 def 421 2 279 1242 B 1 F n /fm 256 def 2 2 701 1242 B 1 F n /fm 256 def 200 2 704 1242 B 1 F n /fm 256 def 2 2 905 1242 B 1 F n /fm 256 def 428 2 908 1242 B 1 F n /fm 256 def 2 2 1337 1242 B 1 F n /fm 256 def 357 2 1340 1242 B 1 F n /fm 256 def 2 2 1698 1242 B 1 F n /fm 256 def 431 2 1701 1242 B 1 F n /fm 256 def 2 2 2133 1242 B 1 F n /fm 256 def 2 56 276 1245 B 1 F n /fm 256 def 2 56 701 1245 B 1 F n /fm 256 def 2 56 905 1245 B 1 F n /fm 256 def 2 56 1337 1245 B 1 F n /fm 256 def 2 56 1698 1245 B 1 F n /fm 256 def 2 56 2133 1245 B 1 F n 0 0 0 fC gs 422 60 279 1242 CB 380 1245 220 (experiment) 220 SB gr gs 429 60 908 1242 CB 1080 1245 88 (5.57) 88 SB gr gs 358 60 1340 1242 CB 1476 1245 88 (28.5) 88 SB gr gs 432 60 1701 1242 CB 1880 1245 75 (189) 75 SB gr 128 128 128 fC /fm 256 def 2 2 276 1302 B 1 F n /fm 256 def 421 2 279 1302 B 1 F n /fm 256 def 2 2 701 1302 B 1 F n /fm 256 def 200 2 704 1302 B 1 F n /fm 256 def 2 2 905 1302 B 1 F n /fm 256 def 428 2 908 1302 B 1 F n /fm 256 def 2 2 1337 1302 B 1 F n /fm 256 def 357 2 1340 1302 B 1 F n /fm 256 def 2 2 1698 1302 B 1 F n /fm 256 def 431 2 1701 1302 B 1 F n /fm 256 def 2 2 2133 1302 B 1 F n /fm 256 def 2 56 276 1305 B 1 F n /fm 256 def 2 2 276 1362 B 1 F n /fm 256 def 2 2 276 1362 B 1 F n /fm 256 def 421 2 279 1362 B 1 F n /fm 256 def 2 56 701 1305 B 1 F n /fm 256 def 2 2 701 1362 B 1 F n /fm 256 def 200 2 704 1362 B 1 F n /fm 256 def 2 56 905 1305 B 1 F n /fm 256 def 2 2 905 1362 B 1 F n /fm 256 def 428 2 908 1362 B 1 F n /fm 256 def 2 56 1337 1305 B 1 F n /fm 256 def 2 2 1337 1362 B 1 F n /fm 256 def 357 2 1340 1362 B 1 F n /fm 256 def 2 56 1698 1305 B 1 F n /fm 256 def 2 2 1698 1362 B 1 F n /fm 256 def 431 2 1701 1362 B 1 F n /fm 256 def 2 56 2133 1305 B 1 F n /fm 256 def 2 2 2133 1362 B 1 F n /fm 256 def 2 2 2133 1362 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 362 1416 147 (Table 6) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 509 1417 1458 ( - Effect of computational parameters on calculated properties of NaCl) 1458 SB 404 1470 1521 (\(8-511G \(Na\), 86-311G \(Cl\) basis set, Dirac-Slater exchange/Perdew-Zunger) 1521 SB 1047 1521 236 (correlation\)) 236 SB 128 128 128 fC /fm 256 def 2 2 275 1572 B 1 F n /fm 256 def 2 2 275 1572 B 1 F n /fm 256 def 255 2 278 1572 B 1 F n /fm 256 def 2 2 534 1572 B 1 F n /fm 256 def 208 2 537 1572 B 1 F n /fm 256 def 2 2 746 1572 B 1 F n /fm 256 def 381 2 749 1572 B 1 F n /fm 256 def 2 2 1131 1572 B 1 F n /fm 256 def 226 2 1134 1572 B 1 F n /fm 256 def 2 2 1361 1572 B 1 F n /fm 256 def 226 2 1364 1572 B 1 F n /fm 256 def 2 2 1591 1572 B 1 F n /fm 256 def 226 2 1594 1572 B 1 F n /fm 256 def 2 2 1821 1572 B 1 F n /fm 256 def 225 2 1824 1572 B 1 F n /fm 256 def 2 2 2050 1572 B 1 F n /fm 256 def 2 2 2050 1572 B 1 F n /fm 256 def 2 113 275 1575 B 1 F n /fm 256 def 2 113 534 1575 B 1 F n /fm 256 def 2 113 746 1575 B 1 F n /fm 256 def 2 113 1131 1575 B 1 F n /fm 256 def 2 113 1361 1575 B 1 F n /fm 256 def 2 113 1591 1575 B 1 F n /fm 256 def 2 113 1821 1575 B 1 F n /fm 256 def 2 113 2050 1575 B 1 F n 102 102 102 fC /fm 256 def 255 56 278 1575 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 256 60 278 1572 CB 309 1575 196 (reference) 196 SB gr 102 102 102 fC /fm 256 def 255 56 278 1632 B 1 F n /fm 256 def 208 56 537 1575 B 1 F n 255 255 255 fC gs 209 60 537 1572 CB 561 1575 161 (method) 161 SB gr 102 102 102 fC /fm 256 def 208 56 537 1632 B 1 F n /fm 256 def 381 56 749 1575 B 1 F n 255 255 255 fC gs 382 60 749 1572 CB 832 1575 216 (functional) 216 SB gr 102 102 102 fC /fm 256 def 381 56 749 1632 B 1 F n /fm 256 def 226 56 1134 1575 B 1 F n 255 255 255 fC gs 227 60 1134 1572 CB 1230 1575 25 (a) 25 SB gr 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font gs 227 60 1134 1572 CB 1255 1602 12 (0) 12 SB gr 102 102 102 fC /fm 256 def 226 56 1134 1632 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 255 255 255 fC gs 227 60 1134 1629 CB 1214 1632 69 (\(\305\)) 69 SB gr 102 102 102 fC /fm 256 def 226 60 1364 1575 B 1 F n 32 0 0 50 50 0 0 0 50 /Symbol font 255 255 255 fC gs 227 64 1364 1572 CB 1438 1575 32 (D) 32 SB gr gs 227 64 1364 1572 CB 1437 1575 32 (D) 32 SB gr 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font gs 227 64 1364 1572 CB 1469 1579 49 (%) 49 SB gr 102 102 102 fC /fm 256 def 226 52 1364 1636 B 1 F n /fm 256 def 226 56 1594 1575 B 1 F n 255 255 255 fC gs 227 60 1594 1572 CB 1684 1575 34 (B) 34 SB gr 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font gs 227 60 1594 1572 CB 1718 1602 12 (0) 12 SB gr 102 102 102 fC /fm 256 def 226 56 1594 1632 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 255 255 255 fC gs 227 60 1594 1629 CB 1647 1632 120 (\(GPa\)) 120 SB gr 102 102 102 fC /fm 256 def 225 60 1824 1575 B 1 F n 32 0 0 50 50 0 0 0 50 /Symbol font 255 255 255 fC gs 226 64 1824 1572 CB 1898 1575 32 (D) 32 SB gr gs 226 64 1824 1572 CB 1897 1575 32 (D) 32 SB gr 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font gs 226 64 1824 1572 CB 1929 1579 49 (%) 49 SB gr 102 102 102 fC /fm 256 def 225 52 1824 1636 B 1 F n 128 128 128 fC /fm 256 def 2 2 275 1689 B 1 F n /fm 256 def 255 2 278 1689 B 1 F n /fm 256 def 2 2 534 1689 B 1 F n /fm 256 def 208 2 537 1689 B 1 F n /fm 256 def 2 2 746 1689 B 1 F n /fm 256 def 381 2 749 1689 B 1 F n /fm 256 def 2 2 1131 1689 B 1 F n /fm 256 def 226 2 1134 1689 B 1 F n /fm 256 def 2 2 1361 1689 B 1 F n /fm 256 def 226 2 1364 1689 B 1 F n /fm 256 def 2 2 1591 1689 B 1 F n /fm 256 def 226 2 1594 1689 B 1 F n /fm 256 def 2 2 1821 1689 B 1 F n /fm 256 def 225 2 1824 1689 B 1 F n /fm 256 def 2 2 2050 1689 B 1 F n /fm 256 def 2 56 275 1692 B 1 F n /fm 256 def 2 56 534 1692 B 1 F n /fm 256 def 2 56 746 1692 B 1 F n /fm 256 def 2 56 1131 1692 B 1 F n /fm 256 def 2 56 1361 1692 B 1 F n /fm 256 def 2 56 1591 1692 B 1 F n /fm 256 def 2 56 1821 1692 B 1 F n /fm 256 def 2 56 2050 1692 B 1 F n /fm 256 def 2 2 275 1749 B 1 F n /fm 256 def 255 2 278 1749 B 1 F n /fm 256 def 2 2 534 1749 B 1 F n /fm 256 def 208 2 537 1749 B 1 F n /fm 256 def 2 2 746 1749 B 1 F n /fm 256 def 381 2 749 1749 B 1 F n /fm 256 def 2 2 1131 1749 B 1 F n /fm 256 def 226 2 1134 1749 B 1 F n /fm 256 def 2 2 1361 1749 B 1 F n /fm 256 def 226 2 1364 1749 B 1 F n /fm 256 def 2 2 1591 1749 B 1 F n /fm 256 def 226 2 1594 1749 B 1 F n /fm 256 def 2 2 1821 1749 B 1 F n /fm 256 def 225 2 1824 1749 B 1 F n /fm 256 def 2 2 2050 1749 B 1 F n /fm 256 def 2 56 275 1752 B 1 F n /fm 256 def 2 56 534 1752 B 1 F n /fm 256 def 2 56 746 1752 B 1 F n /fm 256 def 2 56 1131 1752 B 1 F n /fm 256 def 2 56 1361 1752 B 1 F n /fm 256 def 2 56 1591 1752 B 1 F n /fm 256 def 2 56 1821 1752 B 1 F n /fm 256 def 2 56 2050 1752 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 256 60 278 1749 CB 387 1752 40 (Si) 40 SB gr gs 209 60 537 1749 CB 575 1752 133 (\(expt.\)) 133 SB gr gs 382 60 749 1749 CB 932 1752 17 (-) 17 SB gr gs 227 60 1134 1749 CB 1187 1752 122 (\(5.43\)) 122 SB gr gs 227 60 1364 1749 CB 1469 1752 17 (-) 17 SB gr gs 227 60 1594 1749 CB 1653 1752 109 (\(101\)) 109 SB gr gs 226 60 1824 1749 CB 1929 1752 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 275 1809 B 1 F n /fm 256 def 255 2 278 1809 B 1 F n /fm 256 def 2 2 534 1809 B 1 F n /fm 256 def 208 2 537 1809 B 1 F n /fm 256 def 2 2 746 1809 B 1 F n /fm 256 def 381 2 749 1809 B 1 F n /fm 256 def 2 2 1131 1809 B 1 F n /fm 256 def 226 2 1134 1809 B 1 F n /fm 256 def 2 2 1361 1809 B 1 F n /fm 256 def 226 2 1364 1809 B 1 F n /fm 256 def 2 2 1591 1809 B 1 F n /fm 256 def 226 2 1594 1809 B 1 F n /fm 256 def 2 2 1821 1809 B 1 F n /fm 256 def 225 2 1824 1809 B 1 F n /fm 256 def 2 2 2050 1809 B 1 F n /fm 256 def 2 56 275 1812 B 1 F n /fm 256 def 2 56 534 1812 B 1 F n /fm 256 def 2 56 746 1812 B 1 F n /fm 256 def 2 56 1131 1812 B 1 F n /fm 256 def 2 56 1361 1812 B 1 F n /fm 256 def 2 56 1591 1812 B 1 F n /fm 256 def 2 56 1821 1812 B 1 F n /fm 256 def 2 56 2050 1812 B 1 F n 0 0 0 fC gs 256 60 278 1809 CB 382 1812 50 (24) 50 SB gr gs 209 60 537 1809 CB 593 1812 98 (ASA) 98 SB gr gs 382 60 749 1809 CB 773 1812 335 (Hedin-Lundqvist) 335 SB gr gs 227 60 1134 1809 CB 1204 1812 88 (5.41) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 1809 CB 1434 1815 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 1809 CB 1457 1812 63 (0.4) 63 SB gr gs 227 60 1594 1809 CB 1663 1812 88 (98.0) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1809 CB 1894 1815 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1809 CB 1917 1812 63 (3.0) 63 SB gr 128 128 128 fC /fm 256 def 2 2 275 1869 B 1 F n /fm 256 def 255 2 278 1869 B 1 F n /fm 256 def 2 2 534 1869 B 1 F n /fm 256 def 208 2 537 1869 B 1 F n /fm 256 def 2 2 746 1869 B 1 F n /fm 256 def 381 2 749 1869 B 1 F n /fm 256 def 2 2 1131 1869 B 1 F n /fm 256 def 226 2 1134 1869 B 1 F n /fm 256 def 2 2 1361 1869 B 1 F n /fm 256 def 226 2 1364 1869 B 1 F n /fm 256 def 2 2 1591 1869 B 1 F n /fm 256 def 226 2 1594 1869 B 1 F n /fm 256 def 2 2 1821 1869 B 1 F n /fm 256 def 225 2 1824 1869 B 1 F n /fm 256 def 2 2 2050 1869 B 1 F n /fm 256 def 2 56 275 1872 B 1 F n /fm 256 def 2 56 534 1872 B 1 F n /fm 256 def 2 56 746 1872 B 1 F n /fm 256 def 2 56 1131 1872 B 1 F n /fm 256 def 2 56 1361 1872 B 1 F n /fm 256 def 2 56 1591 1872 B 1 F n /fm 256 def 2 56 1821 1872 B 1 F n /fm 256 def 2 56 2050 1872 B 1 F n 0 0 0 fC gs 256 60 278 1869 CB 382 1872 50 (25) 50 SB gr gs 209 60 537 1869 CB 577 1872 130 (PSPW) 130 SB gr gs 382 60 749 1869 CB 867 1872 146 (Wigner) 146 SB gr gs 227 60 1134 1869 CB 1204 1872 88 (5.45) 88 SB gr gs 227 60 1364 1869 CB 1432 1872 91 (+0.4) 91 SB gr gs 227 60 1594 1869 CB 1663 1872 88 (95.0) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1869 CB 1894 1875 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1869 CB 1917 1872 63 (5.9) 63 SB gr 128 128 128 fC /fm 256 def 2 2 275 1929 B 1 F n /fm 256 def 255 2 278 1929 B 1 F n /fm 256 def 2 2 534 1929 B 1 F n /fm 256 def 208 2 537 1929 B 1 F n /fm 256 def 2 2 746 1929 B 1 F n /fm 256 def 381 2 749 1929 B 1 F n /fm 256 def 2 2 1131 1929 B 1 F n /fm 256 def 226 2 1134 1929 B 1 F n /fm 256 def 2 2 1361 1929 B 1 F n /fm 256 def 226 2 1364 1929 B 1 F n /fm 256 def 2 2 1591 1929 B 1 F n /fm 256 def 226 2 1594 1929 B 1 F n /fm 256 def 2 2 1821 1929 B 1 F n /fm 256 def 225 2 1824 1929 B 1 F n /fm 256 def 2 2 2050 1929 B 1 F n /fm 256 def 2 56 275 1932 B 1 F n /fm 256 def 2 56 534 1932 B 1 F n /fm 256 def 2 56 746 1932 B 1 F n /fm 256 def 2 56 1131 1932 B 1 F n /fm 256 def 2 56 1361 1932 B 1 F n /fm 256 def 2 56 1591 1932 B 1 F n /fm 256 def 2 56 1821 1932 B 1 F n /fm 256 def 2 56 2050 1932 B 1 F n 0 0 0 fC gs 256 60 278 1929 CB 382 1932 50 (26) 50 SB gr gs 209 60 537 1929 CB 593 1932 98 (ASA) 98 SB gr gs 382 60 749 1929 CB 773 1932 334 (von Barth-Hedin) 334 SB gr gs 227 60 1134 1929 CB 1204 1932 88 (5.45) 88 SB gr gs 227 60 1364 1929 CB 1432 1932 91 (+0.4) 91 SB gr gs 227 60 1594 1929 CB 1663 1932 88 (94.0) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1929 CB 1894 1935 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1929 CB 1917 1932 63 (6.9) 63 SB gr 128 128 128 fC /fm 256 def 2 2 275 1989 B 1 F n /fm 256 def 255 2 278 1989 B 1 F n /fm 256 def 2 2 534 1989 B 1 F n /fm 256 def 208 2 537 1989 B 1 F n /fm 256 def 2 2 746 1989 B 1 F n /fm 256 def 381 2 749 1989 B 1 F n /fm 256 def 2 2 1131 1989 B 1 F n /fm 256 def 226 2 1134 1989 B 1 F n /fm 256 def 2 2 1361 1989 B 1 F n /fm 256 def 226 2 1364 1989 B 1 F n /fm 256 def 2 2 1591 1989 B 1 F n /fm 256 def 226 2 1594 1989 B 1 F n /fm 256 def 2 2 1821 1989 B 1 F n /fm 256 def 225 2 1824 1989 B 1 F n /fm 256 def 2 2 2050 1989 B 1 F n /fm 256 def 2 56 275 1992 B 1 F n /fm 256 def 2 56 534 1992 B 1 F n /fm 256 def 2 56 746 1992 B 1 F n /fm 256 def 2 56 1131 1992 B 1 F n /fm 256 def 2 56 1361 1992 B 1 F n /fm 256 def 2 56 1591 1992 B 1 F n /fm 256 def 2 56 1821 1992 B 1 F n /fm 256 def 2 56 2050 1992 B 1 F n 0 0 0 fC gs 256 60 278 1989 CB 382 1992 50 (27) 50 SB gr gs 209 60 537 1989 CB 577 1992 130 (PSPW) 130 SB gr gs 382 60 749 1989 CB 788 1992 304 (Ceperley-Alder) 304 SB gr gs 227 60 1134 1989 CB 1204 1992 88 (5.39) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 1989 CB 1434 1995 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 1989 CB 1457 1992 63 (0.7) 63 SB gr gs 227 60 1594 1989 CB 1663 1992 88 (99.0) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1989 CB 1894 1995 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 226 60 1824 1989 CB 1917 1992 63 (2.0) 63 SB gr 128 128 128 fC /fm 256 def 2 2 275 2049 B 1 F n /fm 256 def 255 2 278 2049 B 1 F n /fm 256 def 2 2 534 2049 B 1 F n /fm 256 def 208 2 537 2049 B 1 F n /fm 256 def 2 2 746 2049 B 1 F n /fm 256 def 381 2 749 2049 B 1 F n /fm 256 def 2 2 1131 2049 B 1 F n /fm 256 def 226 2 1134 2049 B 1 F n /fm 256 def 2 2 1361 2049 B 1 F n /fm 256 def 226 2 1364 2049 B 1 F n /fm 256 def 2 2 1591 2049 B 1 F n /fm 256 def 226 2 1594 2049 B 1 F n /fm 256 def 2 2 1821 2049 B 1 F n /fm 256 def 225 2 1824 2049 B 1 F n /fm 256 def 2 2 2050 2049 B 1 F n /fm 256 def 2 56 275 2052 B 1 F n /fm 256 def 2 56 534 2052 B 1 F n /fm 256 def 2 56 746 2052 B 1 F n /fm 256 def 2 56 1131 2052 B 1 F n /fm 256 def 2 56 1361 2052 B 1 F n /fm 256 def 2 56 1591 2052 B 1 F n /fm 256 def 2 56 1821 2052 B 1 F n /fm 256 def 2 56 2050 2052 B 1 F n /fm 256 def 2 2 275 2109 B 1 F n /fm 256 def 255 2 278 2109 B 1 F n /fm 256 def 2 2 534 2109 B 1 F n /fm 256 def 208 2 537 2109 B 1 F n /fm 256 def 2 2 746 2109 B 1 F n /fm 256 def 381 2 749 2109 B 1 F n /fm 256 def 2 2 1131 2109 B 1 F n /fm 256 def 226 2 1134 2109 B 1 F n /fm 256 def 2 2 1361 2109 B 1 F n /fm 256 def 226 2 1364 2109 B 1 F n /fm 256 def 2 2 1591 2109 B 1 F n /fm 256 def 226 2 1594 2109 B 1 F n /fm 256 def 2 2 1821 2109 B 1 F n /fm 256 def 225 2 1824 2109 B 1 F n /fm 256 def 2 2 2050 2109 B 1 F n /fm 256 def 2 56 275 2112 B 1 F n /fm 256 def 2 56 534 2112 B 1 F n /fm 256 def 2 56 746 2112 B 1 F n /fm 256 def 2 56 1131 2112 B 1 F n /fm 256 def 2 56 1361 2112 B 1 F n /fm 256 def 2 56 1591 2112 B 1 F n /fm 256 def 2 56 1821 2112 B 1 F n /fm 256 def 2 56 2050 2112 B 1 F n 0 0 0 fC gs 256 60 278 2109 CB 355 2112 103 (NaCl) 103 SB gr gs 209 60 537 2109 CB 575 2112 133 (\(expt.\)) 133 SB gr gs 382 60 749 2109 CB 932 2112 17 (-) 17 SB gr gs 227 60 1134 2109 CB 1187 2112 122 (\(5.57\)) 122 SB gr gs 227 60 1364 2109 CB 1469 2112 17 (-) 17 SB gr gs 227 60 1594 2109 CB 1646 2112 122 (\(28.5\)) 122 SB gr gs 226 60 1824 2109 CB 1929 2112 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 275 2169 B 1 F n /fm 256 def 255 2 278 2169 B 1 F n /fm 256 def 2 2 534 2169 B 1 F n /fm 256 def 208 2 537 2169 B 1 F n /fm 256 def 2 2 746 2169 B 1 F n /fm 256 def 381 2 749 2169 B 1 F n /fm 256 def 2 2 1131 2169 B 1 F n /fm 256 def 226 2 1134 2169 B 1 F n /fm 256 def 2 2 1361 2169 B 1 F n /fm 256 def 226 2 1364 2169 B 1 F n /fm 256 def 2 2 1591 2169 B 1 F n /fm 256 def 226 2 1594 2169 B 1 F n /fm 256 def 2 2 1821 2169 B 1 F n /fm 256 def 225 2 1824 2169 B 1 F n /fm 256 def 2 2 2050 2169 B 1 F n /fm 256 def 2 56 275 2172 B 1 F n /fm 256 def 2 56 534 2172 B 1 F n /fm 256 def 2 56 746 2172 B 1 F n /fm 256 def 2 56 1131 2172 B 1 F n /fm 256 def 2 56 1361 2172 B 1 F n /fm 256 def 2 56 1591 2172 B 1 F n /fm 256 def 2 56 1821 2172 B 1 F n /fm 256 def 2 56 2050 2172 B 1 F n 0 0 0 fC gs 256 60 278 2169 CB 382 2172 50 (34) 50 SB gr gs 209 60 537 2169 CB 577 2172 130 (PSPW) 130 SB gr gs 382 60 749 2169 CB 867 2172 146 (Wigner) 146 SB gr gs 227 60 1134 2169 CB 1204 2172 88 (5.52) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2169 CB 1434 2175 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2169 CB 1457 2172 63 (0.9) 63 SB gr gs 227 60 1594 2169 CB 1663 2172 88 (31.2) 88 SB gr gs 226 60 1824 2169 CB 1892 2172 91 (+9.1) 91 SB gr 128 128 128 fC /fm 256 def 2 2 275 2229 B 1 F n /fm 256 def 255 2 278 2229 B 1 F n /fm 256 def 2 2 534 2229 B 1 F n /fm 256 def 208 2 537 2229 B 1 F n /fm 256 def 2 2 746 2229 B 1 F n /fm 256 def 381 2 749 2229 B 1 F n /fm 256 def 2 2 1131 2229 B 1 F n /fm 256 def 226 2 1134 2229 B 1 F n /fm 256 def 2 2 1361 2229 B 1 F n /fm 256 def 226 2 1364 2229 B 1 F n /fm 256 def 2 2 1591 2229 B 1 F n /fm 256 def 226 2 1594 2229 B 1 F n /fm 256 def 2 2 1821 2229 B 1 F n /fm 256 def 225 2 1824 2229 B 1 F n /fm 256 def 2 2 2050 2229 B 1 F n /fm 256 def 2 56 275 2232 B 1 F n /fm 256 def 2 56 534 2232 B 1 F n /fm 256 def 2 56 746 2232 B 1 F n /fm 256 def 2 56 1131 2232 B 1 F n /fm 256 def 2 56 1361 2232 B 1 F n /fm 256 def 2 56 1591 2232 B 1 F n /fm 256 def 2 56 1821 2232 B 1 F n /fm 256 def 2 56 2050 2232 B 1 F n 0 0 0 fC gs 256 60 278 2229 CB 382 2232 50 (35) 50 SB gr gs 209 60 537 2229 CB 559 2232 166 (FLAPW) 166 SB gr gs 382 60 749 2229 CB 773 2232 335 (Hedin-Lundqvist) 335 SB gr gs 227 60 1134 2229 CB 1204 2232 88 (5.64) 88 SB gr gs 227 60 1364 2229 CB 1432 2232 91 (+1.3) 91 SB gr gs 227 60 1594 2229 CB 1663 2232 88 (30.4) 88 SB gr gs 226 60 1824 2229 CB 1892 2232 91 (+6.3) 91 SB gr 128 128 128 fC /fm 256 def 2 2 275 2289 B 1 F n /fm 256 def 255 2 278 2289 B 1 F n /fm 256 def 2 2 534 2289 B 1 F n /fm 256 def 208 2 537 2289 B 1 F n /fm 256 def 2 2 746 2289 B 1 F n /fm 256 def 381 2 749 2289 B 1 F n /fm 256 def 2 2 1131 2289 B 1 F n /fm 256 def 226 2 1134 2289 B 1 F n /fm 256 def 2 2 1361 2289 B 1 F n /fm 256 def 226 2 1364 2289 B 1 F n /fm 256 def 2 2 1591 2289 B 1 F n /fm 256 def 226 2 1594 2289 B 1 F n /fm 256 def 2 2 1821 2289 B 1 F n /fm 256 def 225 2 1824 2289 B 1 F n /fm 256 def 2 2 2050 2289 B 1 F n /fm 256 def 2 56 275 2292 B 1 F n /fm 256 def 2 56 534 2292 B 1 F n /fm 256 def 2 56 746 2292 B 1 F n /fm 256 def 2 56 1131 2292 B 1 F n /fm 256 def 2 56 1361 2292 B 1 F n /fm 256 def 2 56 1591 2292 B 1 F n /fm 256 def 2 56 1821 2292 B 1 F n /fm 256 def 2 56 2050 2292 B 1 F n 0 0 0 fC gs 209 60 537 2289 CB 572 2292 139 (LAPW) 139 SB gr gs 382 60 749 2289 CB 867 2292 146 (Wigner) 146 SB gr gs 227 60 1134 2289 CB 1204 2292 88 (5.54) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2289 CB 1434 2295 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2289 CB 1457 2292 63 (0.5) 63 SB gr gs 227 60 1594 2289 CB 1663 2292 88 (28.7) 88 SB gr gs 226 60 1824 2289 CB 1892 2292 91 (+0.3) 91 SB gr 128 128 128 fC /fm 256 def 2 2 275 2349 B 1 F n /fm 256 def 255 2 278 2349 B 1 F n /fm 256 def 2 2 534 2349 B 1 F n /fm 256 def 208 2 537 2349 B 1 F n /fm 256 def 2 2 746 2349 B 1 F n /fm 256 def 381 2 749 2349 B 1 F n /fm 256 def 2 2 1131 2349 B 1 F n /fm 256 def 226 2 1134 2349 B 1 F n /fm 256 def 2 2 1361 2349 B 1 F n /fm 256 def 226 2 1364 2349 B 1 F n /fm 256 def 2 2 1591 2349 B 1 F n /fm 256 def 226 2 1594 2349 B 1 F n /fm 256 def 2 2 1821 2349 B 1 F n /fm 256 def 225 2 1824 2349 B 1 F n /fm 256 def 2 2 2050 2349 B 1 F n /fm 256 def 2 56 275 2352 B 1 F n /fm 256 def 2 56 534 2352 B 1 F n /fm 256 def 2 56 746 2352 B 1 F n /fm 256 def 2 56 1131 2352 B 1 F n /fm 256 def 2 56 1361 2352 B 1 F n /fm 256 def 2 56 1591 2352 B 1 F n /fm 256 def 2 56 1821 2352 B 1 F n /fm 256 def 2 56 2050 2352 B 1 F n 0 0 0 fC gs 256 60 278 2349 CB 382 2352 50 (36) 50 SB gr gs 209 60 537 2349 CB 572 2352 139 (LAPW) 139 SB gr gs 382 60 749 2349 CB 773 2352 335 (Hedin-Lundqvist) 335 SB gr gs 227 60 1134 2349 CB 1204 2352 88 (5.47) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2349 CB 1434 2355 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2349 CB 1457 2352 63 (1.8) 63 SB gr gs 227 60 1594 2349 CB 1663 2352 88 (31.4) 88 SB gr gs 226 60 1824 2349 CB 1892 2352 91 (+9.8) 91 SB gr 128 128 128 fC /fm 256 def 2 2 275 2409 B 1 F n /fm 256 def 255 2 278 2409 B 1 F n /fm 256 def 2 2 534 2409 B 1 F n /fm 256 def 208 2 537 2409 B 1 F n /fm 256 def 2 2 746 2409 B 1 F n /fm 256 def 381 2 749 2409 B 1 F n /fm 256 def 2 2 1131 2409 B 1 F n /fm 256 def 226 2 1134 2409 B 1 F n /fm 256 def 2 2 1361 2409 B 1 F n /fm 256 def 226 2 1364 2409 B 1 F n /fm 256 def 2 2 1591 2409 B 1 F n /fm 256 def 226 2 1594 2409 B 1 F n /fm 256 def 2 2 1821 2409 B 1 F n /fm 256 def 225 2 1824 2409 B 1 F n /fm 256 def 2 2 2050 2409 B 1 F n /fm 256 def 2 56 275 2412 B 1 F n /fm 256 def 2 56 534 2412 B 1 F n /fm 256 def 2 56 746 2412 B 1 F n /fm 256 def 2 56 1131 2412 B 1 F n /fm 256 def 2 56 1361 2412 B 1 F n /fm 256 def 2 56 1591 2412 B 1 F n /fm 256 def 2 56 1821 2412 B 1 F n /fm 256 def 2 56 2050 2412 B 1 F n 0 0 0 fC gs 256 60 278 2409 CB 382 2412 50 (37) 50 SB gr gs 209 60 537 2409 CB 563 2412 157 (ASA+E) 157 SB gr gs 382 60 749 2409 CB 773 2412 335 (Hedin-Lundqvist) 335 SB gr gs 227 60 1134 2409 CB 1204 2412 88 (5.49) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2409 CB 1434 2415 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2409 CB 1457 2412 63 (1.4) 63 SB gr gs 227 60 1594 2409 CB 1663 2412 88 (33.0) 88 SB gr gs 226 60 1824 2409 CB 1879 2412 116 (+15.8) 116 SB gr 128 128 128 fC /fm 256 def 2 2 275 2469 B 1 F n /fm 256 def 255 2 278 2469 B 1 F n /fm 256 def 2 2 534 2469 B 1 F n /fm 256 def 208 2 537 2469 B 1 F n /fm 256 def 2 2 746 2469 B 1 F n /fm 256 def 381 2 749 2469 B 1 F n /fm 256 def 2 2 1131 2469 B 1 F n /fm 256 def 226 2 1134 2469 B 1 F n /fm 256 def 2 2 1361 2469 B 1 F n /fm 256 def 226 2 1364 2469 B 1 F n /fm 256 def 2 2 1591 2469 B 1 F n /fm 256 def 226 2 1594 2469 B 1 F n /fm 256 def 2 2 1821 2469 B 1 F n /fm 256 def 225 2 1824 2469 B 1 F n /fm 256 def 2 2 2050 2469 B 1 F n /fm 256 def 2 56 275 2472 B 1 F n /fm 256 def 2 56 534 2472 B 1 F n /fm 256 def 2 56 746 2472 B 1 F n /fm 256 def 2 56 1131 2472 B 1 F n /fm 256 def 2 56 1361 2472 B 1 F n /fm 256 def 2 56 1591 2472 B 1 F n /fm 256 def 2 56 1821 2472 B 1 F n /fm 256 def 2 56 2050 2472 B 1 F n 0 0 0 fC gs 256 60 278 2469 CB 382 2472 50 (38) 50 SB gr gs 209 60 537 2469 CB 584 2472 116 (NUM) 116 SB gr gs 382 60 749 2469 CB 788 2472 304 (Ceperley-Alder) 304 SB gr gs 227 60 1134 2469 CB 1204 2472 88 (5.48) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2469 CB 1434 2475 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2469 CB 1457 2472 63 (1.6) 63 SB gr gs 227 60 1594 2469 CB 1663 2472 88 (31.5) 88 SB gr gs 226 60 1824 2469 CB 1879 2472 116 (+10.1) 116 SB gr 128 128 128 fC /fm 256 def 2 2 275 2529 B 1 F n /fm 256 def 255 2 278 2529 B 1 F n /fm 256 def 2 2 534 2529 B 1 F n /fm 256 def 208 2 537 2529 B 1 F n /fm 256 def 2 2 746 2529 B 1 F n /fm 256 def 381 2 749 2529 B 1 F n /fm 256 def 2 2 1131 2529 B 1 F n /fm 256 def 226 2 1134 2529 B 1 F n /fm 256 def 2 2 1361 2529 B 1 F n /fm 256 def 226 2 1364 2529 B 1 F n /fm 256 def 2 2 1591 2529 B 1 F n /fm 256 def 226 2 1594 2529 B 1 F n /fm 256 def 2 2 1821 2529 B 1 F n /fm 256 def 225 2 1824 2529 B 1 F n /fm 256 def 2 2 2050 2529 B 1 F n /fm 256 def 2 56 275 2532 B 1 F n /fm 256 def 2 56 534 2532 B 1 F n /fm 256 def 2 56 746 2532 B 1 F n /fm 256 def 2 56 1131 2532 B 1 F n /fm 256 def 2 56 1361 2532 B 1 F n /fm 256 def 2 56 1591 2532 B 1 F n /fm 256 def 2 56 1821 2532 B 1 F n /fm 256 def 2 56 2050 2532 B 1 F n /fm 256 def 2 2 275 2589 B 1 F n /fm 256 def 255 2 278 2589 B 1 F n /fm 256 def 2 2 534 2589 B 1 F n /fm 256 def 208 2 537 2589 B 1 F n /fm 256 def 2 2 746 2589 B 1 F n /fm 256 def 381 2 749 2589 B 1 F n /fm 256 def 2 2 1131 2589 B 1 F n /fm 256 def 226 2 1134 2589 B 1 F n /fm 256 def 2 2 1361 2589 B 1 F n /fm 256 def 226 2 1364 2589 B 1 F n /fm 256 def 2 2 1591 2589 B 1 F n /fm 256 def 226 2 1594 2589 B 1 F n /fm 256 def 2 2 1821 2589 B 1 F n /fm 256 def 225 2 1824 2589 B 1 F n /fm 256 def 2 2 2050 2589 B 1 F n /fm 256 def 2 56 275 2592 B 1 F n /fm 256 def 2 56 534 2592 B 1 F n /fm 256 def 2 56 746 2592 B 1 F n /fm 256 def 2 56 1131 2592 B 1 F n /fm 256 def 2 56 1361 2592 B 1 F n /fm 256 def 2 56 1591 2592 B 1 F n /fm 256 def 2 56 1821 2592 B 1 F n /fm 256 def 2 56 2050 2592 B 1 F n 0 0 0 fC gs 256 60 278 2589 CB 383 2592 47 (Al) 47 SB gr gs 209 60 537 2589 CB 575 2592 133 (\(expt.\)) 133 SB gr gs 382 60 749 2589 CB 932 2592 17 (-) 17 SB gr gs 227 60 1134 2589 CB 1204 2592 88 (4.05) 88 SB gr gs 227 60 1364 2589 CB 1469 2592 17 (-) 17 SB gr gs 227 60 1594 2589 CB 1682 2592 50 (76) 50 SB gr gs 226 60 1824 2589 CB 1929 2592 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 275 2649 B 1 F n /fm 256 def 255 2 278 2649 B 1 F n /fm 256 def 2 2 534 2649 B 1 F n /fm 256 def 208 2 537 2649 B 1 F n /fm 256 def 2 2 746 2649 B 1 F n /fm 256 def 381 2 749 2649 B 1 F n /fm 256 def 2 2 1131 2649 B 1 F n /fm 256 def 226 2 1134 2649 B 1 F n /fm 256 def 2 2 1361 2649 B 1 F n /fm 256 def 226 2 1364 2649 B 1 F n /fm 256 def 2 2 1591 2649 B 1 F n /fm 256 def 226 2 1594 2649 B 1 F n /fm 256 def 2 2 1821 2649 B 1 F n /fm 256 def 225 2 1824 2649 B 1 F n /fm 256 def 2 2 2050 2649 B 1 F n /fm 256 def 2 56 275 2652 B 1 F n /fm 256 def 2 56 534 2652 B 1 F n /fm 256 def 2 56 746 2652 B 1 F n /fm 256 def 2 56 1131 2652 B 1 F n /fm 256 def 2 56 1361 2652 B 1 F n /fm 256 def 2 56 1591 2652 B 1 F n /fm 256 def 2 56 1821 2652 B 1 F n /fm 256 def 2 56 2050 2652 B 1 F n 0 0 0 fC gs 256 60 278 2649 CB 382 2652 50 (39) 50 SB gr gs 209 60 537 2649 CB 572 2652 139 (LAPW) 139 SB gr gs 382 60 749 2649 CB 773 2652 334 (von Barth-Hedin) 334 SB gr gs 227 60 1134 2649 CB 1240 2652 17 (-) 17 SB gr gs 227 60 1364 2649 CB 1469 2652 17 (-) 17 SB gr gs 227 60 1594 2649 CB 1663 2652 88 (84.6) 88 SB gr gs 226 60 1824 2649 CB 1879 2652 116 (+11.3) 116 SB gr 128 128 128 fC /fm 256 def 2 2 275 2709 B 1 F n /fm 256 def 255 2 278 2709 B 1 F n /fm 256 def 2 2 534 2709 B 1 F n /fm 256 def 208 2 537 2709 B 1 F n /fm 256 def 2 2 746 2709 B 1 F n /fm 256 def 381 2 749 2709 B 1 F n /fm 256 def 2 2 1131 2709 B 1 F n /fm 256 def 226 2 1134 2709 B 1 F n /fm 256 def 2 2 1361 2709 B 1 F n /fm 256 def 226 2 1364 2709 B 1 F n /fm 256 def 2 2 1591 2709 B 1 F n /fm 256 def 226 2 1594 2709 B 1 F n /fm 256 def 2 2 1821 2709 B 1 F n /fm 256 def 225 2 1824 2709 B 1 F n /fm 256 def 2 2 2050 2709 B 1 F n /fm 256 def 2 56 275 2712 B 1 F n /fm 256 def 2 56 534 2712 B 1 F n /fm 256 def 2 56 746 2712 B 1 F n /fm 256 def 2 56 1131 2712 B 1 F n /fm 256 def 2 56 1361 2712 B 1 F n /fm 256 def 2 56 1591 2712 B 1 F n /fm 256 def 2 56 1821 2712 B 1 F n /fm 256 def 2 56 2050 2712 B 1 F n 0 0 0 fC gs 256 60 278 2709 CB 382 2712 50 (40) 50 SB gr gs 209 60 537 2709 CB 577 2712 130 (PSPW) 130 SB gr gs 382 60 749 2709 CB 788 2712 304 (Ceperley-Alder) 304 SB gr gs 227 60 1134 2709 CB 1204 2712 88 (3.96) 88 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2709 CB 1434 2715 23 (\226) 23 SB gr 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font gs 227 60 1364 2709 CB 1457 2712 63 (2.2) 63 SB gr gs 227 60 1594 2709 CB 1699 2712 17 (-) 17 SB gr gs 226 60 1824 2709 CB 1929 2712 17 (-) 17 SB gr 128 128 128 fC /fm 256 def 2 2 275 2769 B 1 F n /fm 256 def 255 2 278 2769 B 1 F n /fm 256 def 2 2 534 2769 B 1 F n /fm 256 def 208 2 537 2769 B 1 F n /fm 256 def 2 2 746 2769 B 1 F n /fm 256 def 381 2 749 2769 B 1 F n /fm 256 def 2 2 1131 2769 B 1 F n /fm 256 def 226 2 1134 2769 B 1 F n /fm 256 def 2 2 1361 2769 B 1 F n /fm 256 def 226 2 1364 2769 B 1 F n /fm 256 def 2 2 1591 2769 B 1 F n /fm 256 def 226 2 1594 2769 B 1 F n /fm 256 def 2 2 1821 2769 B 1 F n /fm 256 def 225 2 1824 2769 B 1 F n /fm 256 def 2 2 2050 2769 B 1 F n /fm 256 def 2 56 275 2772 B 1 F n /fm 256 def 2 2 275 2829 B 1 F n /fm 256 def 2 2 275 2829 B 1 F n /fm 256 def 255 2 278 2829 B 1 F n /fm 256 def 2 56 534 2772 B 1 F n /fm 256 def 2 2 534 2829 B 1 F n /fm 256 def 208 2 537 2829 B 1 F n /fm 256 def 2 56 746 2772 B 1 F n /fm 256 def 2 2 746 2829 B 1 F n /fm 256 def 381 2 749 2829 B 1 F n /fm 256 def 2 56 1131 2772 B 1 F n /fm 256 def 2 2 1131 2829 B 1 F n /fm 256 def 226 2 1134 2829 B 1 F n /fm 256 def 2 56 1361 2772 B 1 F n /fm 256 def 2 2 1361 2829 B 1 F n /fm 256 def 226 2 1364 2829 B 1 F n /fm 256 def 2 56 1591 2772 B 1 F n /fm 256 def 2 2 1591 2829 B 1 F n /fm 256 def 226 2 1594 2829 B 1 F n /fm 256 def 2 56 1821 2772 B 1 F n /fm 256 def 2 2 1821 2829 B 1 F n /fm 256 def 225 2 1824 2829 B 1 F n /fm 256 def 2 56 2050 2772 B 1 F n /fm 256 def 2 2 2050 2829 B 1 F n /fm 256 def 2 2 2050 2829 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 300 2883 123 (Table ) 124 SB 424 2883 24 (7) 24 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 448 2884 12 ( ) 13 SB 461 2884 26 (- ) 27 SB 488 2884 144 (Results ) 145 SB 633 2884 53 (of ) 54 SB 687 2884 210 (published ) 211 SB 898 2884 81 (DFT ) 82 SB 980 2884 148 (studies ) 149 SB 1129 2884 66 (for ) 67 SB 1196 2884 96 (bulk ) 97 SB 1293 2884 150 (moduli ) 152 SB 1445 2884 96 (and ) 98 SB 1543 2884 139 (lattice ) 141 SB 1684 2884 248 (parameters ) 250 SB 1934 2884 53 (of ) 55 SB 1989 2884 41 (Si,) 41 SB 300 2937 51 (Al ) 58 SB 358 2937 96 (and ) 103 SB 461 2937 114 (NaCl ) 121 SB 582 2937 94 (\(NB: ) 101 SB 683 2937 123 (PSPW ) 130 SB 813 2937 37 (= ) 45 SB 858 2937 350 (pseudopotential ) 358 SB 1216 2937 259 (plane-wave ) 267 SB 1483 2937 187 (method, ) 195 SB 1678 2937 177 (\(F\)LAPW ) 185 SB 1863 2937 37 (= ) 45 SB 1908 2937 122 (\(fully-\)) 122 SB 300 2988 205 (linearized ) 207 SB 507 2988 257 (augmented ) 259 SB 766 2988 259 (plane-wave ) 261 SB 1027 2988 187 (method, ) 189 SB 1216 2988 143 (ASA+E ) 145 SB 1361 2988 37 (= ) 40 SB 1401 2988 157 (atomic ) 160 SB 1561 2988 166 (spheres ) 169 SB 1730 2988 300 (approximation) 300 SB 300 3039 1382 (- a version of the LMTO formalism, NUM = fully numerical approach\).) 1382 SB EJ RS %%PageTrailer SS 0 0 25 25 777 1169 300 SM 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 50 57 1140 73 CB 1140 73 50 (21) 50 SB gr 128 128 128 fC /fm 256 def 2 2 276 282 B 1 F n /fm 256 def 2 2 276 282 B 1 F n /fm 256 def 421 2 279 282 B 1 F n /fm 256 def 2 2 701 282 B 1 F n /fm 256 def 200 2 704 282 B 1 F n /fm 256 def 2 2 905 282 B 1 F n /fm 256 def 428 2 908 282 B 1 F n /fm 256 def 2 2 1337 282 B 1 F n /fm 256 def 357 2 1340 282 B 1 F n /fm 256 def 2 2 1698 282 B 1 F n /fm 256 def 431 2 1701 282 B 1 F n /fm 256 def 2 2 2133 282 B 1 F n /fm 256 def 2 2 2133 282 B 1 F n /fm 256 def 2 174 276 285 B 1 F n /fm 256 def 2 174 701 285 B 1 F n /fm 256 def 2 174 905 285 B 1 F n /fm 256 def 2 174 1337 285 B 1 F n /fm 256 def 2 174 1698 285 B 1 F n /fm 256 def 2 174 2133 285 B 1 F n 102 102 102 fC /fm 256 def 421 56 279 285 B 1 F n 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font 255 255 255 fC gs 422 60 279 282 CB 379 285 222 (parameter) 222 SB gr 102 102 102 fC /fm 256 def 421 117 279 342 B 1 F n /fm 256 def 200 56 704 285 B 1 F n 255 255 255 fC gs 201 60 704 282 CB 748 285 113 (value) 113 SB gr 102 102 102 fC /fm 256 def 200 117 704 342 B 1 F n /fm 256 def 428 56 908 285 B 1 F n 255 255 255 fC gs 429 60 908 282 CB 984 285 279 (valence band) 279 SB gr 102 102 102 fC /fm 256 def 428 60 908 342 B 1 F n 255 255 255 fC gs 429 64 908 339 CB 961 346 153 (width \() 153 SB gr 32 0 0 50 50 0 0 0 50 /Symbol font gs 429 64 908 339 CB 1115 342 31 (G) 31 SB gr gs 429 64 908 339 CB 1114 342 31 (G) 31 SB gr 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font gs 429 64 908 339 CB 1145 346 142 ( point\)) 142 SB gr 102 102 102 fC /fm 256 def 428 56 908 403 B 1 F n 255 255 255 fC gs 429 60 908 400 CB 1078 403 92 (\(eV\)) 92 SB gr 102 102 102 fC /fm 256 def 357 56 1340 285 B 1 F n 255 255 255 fC gs 358 60 1340 282 CB 1412 285 215 (direct gap) 215 SB gr 102 102 102 fC /fm 256 def 357 60 1340 342 B 1 F n 255 255 255 fC gs 358 64 1340 339 CB 1425 346 17 (\() 17 SB gr 32 0 0 50 50 0 0 0 50 /Symbol font gs 358 64 1340 339 CB 1443 342 31 (G) 31 SB gr gs 358 64 1340 339 CB 1442 342 31 (G) 31 SB gr 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font gs 358 64 1340 339 CB 1473 346 142 ( point\)) 142 SB gr 102 102 102 fC /fm 256 def 357 56 1340 403 B 1 F n 255 255 255 fC gs 358 60 1340 400 CB 1474 403 92 (\(eV\)) 92 SB gr 102 102 102 fC /fm 256 def 431 56 1701 285 B 1 F n 255 255 255 fC gs 432 60 1701 282 CB 1789 285 257 (indirect gap) 257 SB gr 102 102 102 fC /fm 256 def 431 60 1701 342 B 1 F n 255 255 255 fC gs 432 64 1701 339 CB 1786 346 17 (\() 17 SB gr 32 0 0 50 50 0 0 0 50 /Symbol font gs 432 64 1701 339 CB 1804 342 31 (G) 31 SB gr gs 432 64 1701 339 CB 1803 342 31 (G) 31 SB gr 32 0 0 50 50 0 0 0 46 /Times-Bold /font29 ANSIFont font gs 432 64 1701 339 CB 1834 346 214 (-X points\)) 214 SB gr 102 102 102 fC /fm 256 def 431 56 1701 403 B 1 F n 255 255 255 fC gs 432 60 1701 400 CB 1871 403 92 (\(eV\)) 92 SB gr 128 128 128 fC /fm 256 def 2 2 276 460 B 1 F n /fm 256 def 421 2 279 460 B 1 F n /fm 256 def 2 2 701 460 B 1 F n /fm 256 def 200 2 704 460 B 1 F n /fm 256 def 2 2 905 460 B 1 F n /fm 256 def 428 2 908 460 B 1 F n /fm 256 def 2 2 1337 460 B 1 F n /fm 256 def 357 2 1340 460 B 1 F n /fm 256 def 2 2 1698 460 B 1 F n /fm 256 def 431 2 1701 460 B 1 F n /fm 256 def 2 2 2133 460 B 1 F n /fm 256 def 2 56 276 463 B 1 F n /fm 256 def 2 56 701 463 B 1 F n /fm 256 def 2 56 905 463 B 1 F n /fm 256 def 2 56 1337 463 B 1 F n /fm 256 def 2 56 1698 463 B 1 F n /fm 256 def 2 56 2133 463 B 1 F n /fm 256 def 2 2 276 520 B 1 F n /fm 256 def 421 2 279 520 B 1 F n /fm 256 def 2 2 701 520 B 1 F n /fm 256 def 200 2 704 520 B 1 F n /fm 256 def 2 2 905 520 B 1 F n /fm 256 def 428 2 908 520 B 1 F n /fm 256 def 2 2 1337 520 B 1 F n /fm 256 def 357 2 1340 520 B 1 F n /fm 256 def 2 2 1698 520 B 1 F n /fm 256 def 431 2 1701 520 B 1 F n /fm 256 def 2 2 2133 520 B 1 F n /fm 256 def 2 56 276 523 B 1 F n /fm 256 def 2 56 701 523 B 1 F n /fm 256 def 2 56 905 523 B 1 F n /fm 256 def 2 56 1337 523 B 1 F n /fm 256 def 2 56 1698 523 B 1 F n /fm 256 def 2 56 2133 523 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 422 60 279 520 CB 383 523 214 (integration) 214 SB gr gs 201 60 704 520 CB 792 523 25 (1) 25 SB gr gs 429 60 908 520 CB 1042 523 163 (12.4026) 163 SB gr gs 358 60 1340 520 CB 1451 523 138 (2.1711) 138 SB gr gs 432 60 1701 520 CB 1848 523 138 (0.2706) 138 SB gr 128 128 128 fC /fm 256 def 2 2 276 580 B 1 F n /fm 256 def 421 2 279 580 B 1 F n /fm 256 def 2 2 701 580 B 1 F n /fm 256 def 200 2 704 580 B 1 F n /fm 256 def 2 2 905 580 B 1 F n /fm 256 def 428 2 908 580 B 1 F n /fm 256 def 2 2 1337 580 B 1 F n /fm 256 def 357 2 1340 580 B 1 F n /fm 256 def 2 2 1698 580 B 1 F n /fm 256 def 431 2 1701 580 B 1 F n /fm 256 def 2 2 2133 580 B 1 F n /fm 256 def 2 56 276 583 B 1 F n /fm 256 def 2 56 701 583 B 1 F n /fm 256 def 2 56 905 583 B 1 F n /fm 256 def 2 56 1337 583 B 1 F n /fm 256 def 2 56 1698 583 B 1 F n /fm 256 def 2 56 2133 583 B 1 F n 0 0 0 fC gs 422 60 279 580 CB 307 583 367 (of matrix elements) 367 SB gr gs 201 60 704 580 CB 792 583 25 (2) 25 SB gr gs 429 60 908 580 CB 1042 583 163 (12.3865) 163 SB gr gs 358 60 1340 580 CB 1451 583 138 (2.1675) 138 SB gr gs 432 60 1701 580 CB 1848 583 138 (0.2721) 138 SB gr 128 128 128 fC /fm 256 def 2 2 276 640 B 1 F n /fm 256 def 421 2 279 640 B 1 F n /fm 256 def 2 2 701 640 B 1 F n /fm 256 def 200 2 704 640 B 1 F n /fm 256 def 2 2 905 640 B 1 F n /fm 256 def 428 2 908 640 B 1 F n /fm 256 def 2 2 1337 640 B 1 F n /fm 256 def 357 2 1340 640 B 1 F n /fm 256 def 2 2 1698 640 B 1 F n /fm 256 def 431 2 1701 640 B 1 F n /fm 256 def 2 2 2133 640 B 1 F n /fm 256 def 2 56 276 643 B 1 F n /fm 256 def 2 56 701 643 B 1 F n /fm 256 def 2 56 905 643 B 1 F n /fm 256 def 2 56 1337 643 B 1 F n /fm 256 def 2 56 1698 643 B 1 F n /fm 256 def 2 56 2133 643 B 1 F n 0 0 0 fC gs 422 60 279 640 CB 355 643 271 (\(parameter 2\)) 271 SB gr gs 201 60 704 640 CB 792 643 25 (3) 25 SB gr gs 429 60 908 640 CB 1042 643 163 (12.3872) 163 SB gr gs 358 60 1340 640 CB 1451 643 138 (2.1664) 138 SB gr gs 432 60 1701 640 CB 1848 643 138 (0.2701) 138 SB gr 128 128 128 fC /fm 256 def 2 2 276 700 B 1 F n /fm 256 def 421 2 279 700 B 1 F n /fm 256 def 2 2 701 700 B 1 F n /fm 256 def 200 2 704 700 B 1 F n /fm 256 def 2 2 905 700 B 1 F n /fm 256 def 428 2 908 700 B 1 F n /fm 256 def 2 2 1337 700 B 1 F n /fm 256 def 357 2 1340 700 B 1 F n /fm 256 def 2 2 1698 700 B 1 F n /fm 256 def 431 2 1701 700 B 1 F n /fm 256 def 2 2 2133 700 B 1 F n /fm 256 def 2 56 276 703 B 1 F n /fm 256 def 2 56 701 703 B 1 F n /fm 256 def 2 56 905 703 B 1 F n /fm 256 def 2 56 1337 703 B 1 F n /fm 256 def 2 56 1698 703 B 1 F n /fm 256 def 2 56 2133 703 B 1 F n 0 0 0 fC gs 201 60 704 700 CB 792 703 25 (4) 25 SB gr gs 429 60 908 700 CB 1042 703 163 (12.3874) 163 SB gr gs 358 60 1340 700 CB 1451 703 138 (2.1662) 138 SB gr gs 432 60 1701 700 CB 1848 703 138 (0.2696) 138 SB gr 128 128 128 fC /fm 256 def 2 2 276 760 B 1 F n /fm 256 def 421 2 279 760 B 1 F n /fm 256 def 2 2 701 760 B 1 F n /fm 256 def 200 2 704 760 B 1 F n /fm 256 def 2 2 905 760 B 1 F n /fm 256 def 428 2 908 760 B 1 F n /fm 256 def 2 2 1337 760 B 1 F n /fm 256 def 357 2 1340 760 B 1 F n /fm 256 def 2 2 1698 760 B 1 F n /fm 256 def 431 2 1701 760 B 1 F n /fm 256 def 2 2 2133 760 B 1 F n /fm 256 def 2 56 276 763 B 1 F n /fm 256 def 2 56 701 763 B 1 F n /fm 256 def 2 56 905 763 B 1 F n /fm 256 def 2 56 1337 763 B 1 F n /fm 256 def 2 56 1698 763 B 1 F n /fm 256 def 2 56 2133 763 B 1 F n /fm 256 def 2 2 276 820 B 1 F n /fm 256 def 421 2 279 820 B 1 F n /fm 256 def 2 2 701 820 B 1 F n /fm 256 def 200 2 704 820 B 1 F n /fm 256 def 2 2 905 820 B 1 F n /fm 256 def 428 2 908 820 B 1 F n /fm 256 def 2 2 1337 820 B 1 F n /fm 256 def 357 2 1340 820 B 1 F n /fm 256 def 2 2 1698 820 B 1 F n /fm 256 def 431 2 1701 820 B 1 F n /fm 256 def 2 2 2133 820 B 1 F n /fm 256 def 2 56 276 823 B 1 F n /fm 256 def 2 56 701 823 B 1 F n /fm 256 def 2 56 905 823 B 1 F n /fm 256 def 2 56 1337 823 B 1 F n /fm 256 def 2 56 1698 823 B 1 F n /fm 256 def 2 56 2133 823 B 1 F n 0 0 0 fC gs 422 60 279 820 CB 317 823 347 (auxiliary basis set) 347 SB gr gs 201 60 704 820 CB 792 823 25 (1) 25 SB gr gs 429 60 908 820 CB 1042 823 163 (12.4557) 163 SB gr gs 358 60 1340 820 CB 1451 823 138 (1.9745) 138 SB gr 32 0 0 46 46 0 0 0 42 /Times-Roman /font32 ANSIFont font gs 432 56 1701 820 CB 1907 823 21 (*) 21 SB gr 128 128 128 fC /fm 256 def 2 2 276 880 B 1 F n /fm 256 def 421 2 279 880 B 1 F n /fm 256 def 2 2 701 880 B 1 F n /fm 256 def 200 2 704 880 B 1 F n /fm 256 def 2 2 905 880 B 1 F n /fm 256 def 428 2 908 880 B 1 F n /fm 256 def 2 2 1337 880 B 1 F n /fm 256 def 357 2 1340 880 B 1 F n /fm 256 def 2 2 1698 880 B 1 F n /fm 256 def 431 2 1701 880 B 1 F n /fm 256 def 2 2 2133 880 B 1 F n /fm 256 def 2 56 276 883 B 1 F n /fm 256 def 2 56 701 883 B 1 F n /fm 256 def 2 56 905 883 B 1 F n /fm 256 def 2 56 1337 883 B 1 F n /fm 256 def 2 56 1698 883 B 1 F n /fm 256 def 2 56 2133 883 B 1 F n 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 422 60 279 880 CB 355 883 271 (\(parameter 3\)) 271 SB gr gs 201 60 704 880 CB 792 883 25 (2) 25 SB gr gs 429 60 908 880 CB 1042 883 163 (12.3865) 163 SB gr gs 358 60 1340 880 CB 1451 883 138 (2.1675) 138 SB gr gs 432 60 1701 880 CB 1848 883 138 (0.2721) 138 SB gr 128 128 128 fC /fm 256 def 2 2 276 940 B 1 F n /fm 256 def 421 2 279 940 B 1 F n /fm 256 def 2 2 701 940 B 1 F n /fm 256 def 200 2 704 940 B 1 F n /fm 256 def 2 2 905 940 B 1 F n /fm 256 def 428 2 908 940 B 1 F n /fm 256 def 2 2 1337 940 B 1 F n /fm 256 def 357 2 1340 940 B 1 F n /fm 256 def 2 2 1698 940 B 1 F n /fm 256 def 431 2 1701 940 B 1 F n /fm 256 def 2 2 2133 940 B 1 F n /fm 256 def 2 56 276 943 B 1 F n /fm 256 def 2 56 701 943 B 1 F n /fm 256 def 2 56 905 943 B 1 F n /fm 256 def 2 56 1337 943 B 1 F n /fm 256 def 2 56 1698 943 B 1 F n /fm 256 def 2 56 2133 943 B 1 F n 0 0 0 fC gs 201 60 704 940 CB 792 943 25 (3) 25 SB gr gs 429 60 908 940 CB 1042 943 163 (12.1001) 163 SB gr gs 358 60 1340 940 CB 1451 943 138 (2.6683) 138 SB gr gs 432 60 1701 940 CB 1848 943 138 (0.7581) 138 SB gr 128 128 128 fC /fm 256 def 2 2 276 1000 B 1 F n /fm 256 def 421 2 279 1000 B 1 F n /fm 256 def 2 2 701 1000 B 1 F n /fm 256 def 200 2 704 1000 B 1 F n /fm 256 def 2 2 905 1000 B 1 F n /fm 256 def 428 2 908 1000 B 1 F n /fm 256 def 2 2 1337 1000 B 1 F n /fm 256 def 357 2 1340 1000 B 1 F n /fm 256 def 2 2 1698 1000 B 1 F n /fm 256 def 431 2 1701 1000 B 1 F n /fm 256 def 2 2 2133 1000 B 1 F n /fm 256 def 2 56 276 1003 B 1 F n /fm 256 def 2 2 276 1060 B 1 F n /fm 256 def 2 2 276 1060 B 1 F n /fm 256 def 421 2 279 1060 B 1 F n /fm 256 def 2 56 701 1003 B 1 F n /fm 256 def 2 2 701 1060 B 1 F n /fm 256 def 200 2 704 1060 B 1 F n /fm 256 def 2 56 905 1003 B 1 F n /fm 256 def 2 2 905 1060 B 1 F n /fm 256 def 428 2 908 1060 B 1 F n /fm 256 def 2 56 1337 1003 B 1 F n /fm 256 def 2 2 1337 1060 B 1 F n /fm 256 def 357 2 1340 1060 B 1 F n /fm 256 def 2 56 1698 1003 B 1 F n /fm 256 def 2 2 1698 1060 B 1 F n /fm 256 def 431 2 1701 1060 B 1 F n /fm 256 def 2 56 2133 1003 B 1 F n /fm 256 def 2 2 2133 1060 B 1 F n /fm 256 def 2 2 2133 1060 B 1 F n 32 0 0 42 42 0 0 0 43 /AvantGarde-Demi /font3 ANSIFont font 0 0 0 fC 393 1120 147 (Table 8) 147 SB 32 0 0 42 42 0 0 0 42 /AvantGarde-Book /font1 ANSIFont font 540 1121 1396 ( - Dependence of various features of the band structure of silicon on) 1396 SB 331 1174 1667 (computational parameters \(NB: a metallic solution arose due to the closure of the) 1667 SB 749 1225 832 (indirect gap in the calculation marked *\)) 832 SB 32 0 0 50 50 0 0 0 45 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232 SB 532 1448 100 (with ) 113 SB 645 1448 117 (other ) 130 SB 775 1448 246 (calculations ) 260 SB 1035 1448 49 (in ) 63 SB 1098 1448 74 (the ) 88 SB 1186 1448 205 (literature, ) 219 SB 1405 1448 168 (detailed ) 182 SB 1587 1448 300 (interpretations ) 314 SB 1901 1448 54 (of ) 68 SB 1969 1448 61 (the) 61 SB 300 1505 158 (various ) 166 SB 466 1505 170 (features ) 178 SB 644 1505 54 (of ) 62 SB 706 1505 74 (the ) 82 SB 788 1505 108 (band ) 116 SB 904 1505 209 (structures ) 217 SB 1121 1505 74 (are ) 82 SB 1203 1505 200 (irrelevant ) 208 SB 1411 1505 50 (at ) 59 SB 1470 1505 83 (this ) 92 SB 1562 1505 129 (stage, ) 138 SB 1700 1505 84 (and ) 93 SB 1793 1505 71 (we ) 80 SB 1873 1505 157 (concern) 157 SB 300 1562 199 (ourselves ) 201 SB 501 1562 146 (merely ) 148 SB 649 1562 100 (with ) 102 SB 751 1562 171 (changes ) 173 SB 924 1562 49 (in ) 52 SB 976 1562 74 (the ) 77 SB 1053 1562 223 (eigenvalue ) 226 SB 1279 1562 195 (spectrum ) 198 SB 1477 1562 54 (as ) 57 SB 1534 1562 35 (a ) 38 SB 1572 1562 176 (function ) 179 SB 1751 1562 54 (of ) 57 SB 1808 1562 74 (the ) 77 SB 1885 1562 145 (various) 145 SB 300 1619 296 (computational ) 308 SB 608 1619 244 (parameters. ) 256 SB 864 1619 124 (Table ) 136 SB 1000 1619 38 (8 ) 50 SB 1050 1619 154 (reports ) 166 SB 1216 1619 74 (the ) 86 SB 1302 1619 206 (numerical ) 218 SB 1520 1619 137 (values ) 149 SB 1669 1619 54 (of ) 66 SB 1735 1619 74 (the ) 86 SB 1821 1619 126 (direct ) 138 SB 1959 1619 71 (and) 71 SB 300 1676 162 (indirect ) 166 SB 466 1676 108 (band ) 112 SB 578 1676 104 (gaps ) 108 SB 686 1676 54 (of ) 58 SB 744 1676 74 (the ) 78 SB 822 1676 140 (silicon ) 144 SB 966 1676 223 (eigenvalue ) 227 SB 1193 1676 208 (spectrum, ) 212 SB 1405 1676 179 (together ) 183 SB 1588 1676 100 (with ) 104 SB 1692 1676 74 (the ) 78 SB 1770 1676 161 (valence ) 165 SB 1935 1676 95 (band) 95 SB 300 1733 138 (width, ) 147 SB 447 1733 54 (as ) 63 SB 510 1733 35 (a ) 44 SB 554 1733 176 (function ) 185 SB 739 1733 54 (of ) 63 SB 802 1733 296 (computational ) 305 SB 1107 1733 231 (parameters ) 240 SB 1347 1733 38 (2 ) 47 SB 1394 1733 84 (and ) 94 SB 1488 1733 38 (3 ) 48 SB 1536 1733 91 (\(the ) 101 SB 1637 1733 140 (details ) 150 SB 1787 1733 54 (of ) 64 SB 1851 1733 74 (the ) 84 SB 1935 1733 95 (band) 95 SB 300 1790 190 (structure ) 197 SB 497 1790 64 (do ) 71 SB 568 1790 91 (not, ) 99 SB 667 1790 54 (of ) 62 SB 729 1790 157 (course, ) 165 SB 894 1790 156 (depend ) 164 SB 1058 1790 63 (on ) 71 SB 1129 1790 74 (the ) 82 SB 1211 1790 188 (accuracy ) 196 SB 1407 1790 54 (of ) 62 SB 1469 1790 74 (the ) 82 SB 1551 1790 103 (total ) 111 SB 1662 1790 146 (energy ) 154 SB 1816 1790 214 (integration) 214 SB 300 1847 1255 (controlled by parameter 1\). 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790 2132 84 (and ) 86 SB 876 2132 162 (indirect ) 164 SB 1040 2132 104 (gaps ) 106 SB 1146 2132 60 (by ) 62 SB 1208 2132 76 (0.7 ) 79 SB 1287 2132 71 (eV ) 74 SB 1361 2132 84 (and ) 87 SB 1448 2132 101 (0.75 ) 104 SB 1552 2132 71 (eV ) 74 SB 1626 2132 261 (respectively. ) 264 SB 1890 2132 140 (Similar) 140 SB 300 2189 816 (trends were observed for other materials.) 816 SB 450 2246 73 (On ) 77 SB 527 2246 74 (the ) 78 SB 605 2246 109 (basis ) 113 SB 718 2246 54 (of ) 58 SB 776 2246 74 (the ) 78 SB 854 2246 142 (results ) 146 SB 1000 2246 204 (presented ) 208 SB 1208 2246 49 (in ) 53 SB 1261 2246 83 (this ) 87 SB 1348 2246 166 (section, ) 170 SB 1518 2246 84 (and ) 88 SB 1606 2246 49 (in ) 53 SB 1659 2246 202 (particular ) 206 SB 1865 2246 119 (those ) 124 SB 1989 2246 41 (of) 41 SB 300 2303 143 (Tables ) 165 SB 465 2303 93 (4-6, ) 115 SB 580 2303 149 (default ) 171 SB 751 2303 137 (values ) 159 SB 910 2303 71 (for ) 93 SB 1003 2303 74 (the ) 96 SB 1099 2303 296 (computational ) 319 SB 1418 2303 231 (parameters ) 254 SB 1672 2303 95 (may ) 118 SB 1790 2303 59 (be ) 82 SB 1872 2303 158 (defined.) 158 SB 300 2360 239 (Reasonable ) 255 SB 555 2360 275 (compromises ) 291 SB 846 2360 178 (between ) 194 SB 1040 2360 188 (accuracy ) 204 SB 1244 2360 84 (and ) 100 SB 1344 2360 95 (cost ) 111 SB 1455 2360 74 (are ) 90 SB 1545 2360 38 (3 ) 54 SB 1599 2360 71 (for ) 87 SB 1686 2360 74 (the ) 91 SB 1777 2360 103 (total ) 120 SB 1897 2360 133 (energy) 133 SB 300 2417 227 (integration ) 228 SB 528 2417 229 (\(parameter ) 231 SB 759 2417 68 (1\), ) 70 SB 829 2417 38 (2 ) 40 SB 869 2417 71 (for ) 73 SB 942 2417 74 (the ) 76 SB 1018 2417 140 (matrix ) 142 SB 1160 2417 167 (element ) 169 SB 1329 2417 227 (integration ) 229 SB 1558 2417 229 (\(parameter ) 231 SB 1789 2417 55 (2\) ) 57 SB 1846 2417 84 (and ) 86 SB 1932 2417 38 (2 ) 40 SB 1972 2417 58 (for) 58 SB 300 2474 993 (the quality of the auxiliary basis set \(parameter 3\).) 993 SB 450 2531 158 (Finally, ) 160 SB 610 2531 35 (a ) 37 SB 647 2531 243 (comparison ) 245 SB 892 2531 54 (of ) 56 SB 948 2531 158 (various ) 160 SB 1108 2531 213 (properties ) 216 SB 1324 2531 54 (of ) 57 SB 1381 2531 113 (three ) 116 SB 1497 2531 140 (simple ) 143 SB 1640 2531 210 (molecules ) 213 SB 1853 2531 84 (and ) 87 SB 1940 2531 90 (their) 90 SB 300 2588 232 (constituent ) 260 SB 560 2588 132 (atoms ) 160 SB 720 2588 210 (computed ) 238 SB 958 2588 118 (using ) 146 SB 1104 2588 102 (both ) 130 SB 1234 2588 239 (CRYSTAL ) 267 SB 1501 2588 84 (and ) 112 SB 1613 2588 74 (the ) 102 SB 1715 2588 315 (well-established) 315 SB 300 2645 264 (GAUSSIAN ) 266 SB 566 2645 63 (94 ) 65 SB 631 2645 163 (package) 163 SB 32 0 0 31 31 0 0 0 28 /Times-Roman /font32 ANSIFont font 794 2639 40 (41 ) 40 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 834 2645 13 ( ) 15 SB 849 2645 44 (is ) 47 SB 896 2645 120 (given ) 123 SB 1019 2645 49 (in ) 52 SB 1071 2645 205 (Appendix ) 208 SB 1279 2645 51 (2. ) 54 SB 1333 2645 225 (Equivalent ) 228 SB 1561 2645 166 (6-31G* ) 169 SB 1730 2645 109 (basis ) 112 SB 1842 2645 88 (sets ) 91 SB 1933 2645 97 (were) 97 SB 300 2702 104 (used ) 106 SB 406 2702 49 (in ) 51 SB 457 2702 102 (both ) 104 SB 561 2702 88 (sets ) 90 SB 651 2702 54 (of ) 56 SB 707 2702 259 (calculations, ) 261 SB 968 2702 84 (and ) 86 SB 1054 2702 74 (the ) 77 SB 1131 2702 239 (CRYSTAL ) 242 SB 1373 2702 206 (numerical ) 209 SB 1582 2702 227 (integration ) 230 SB 1812 2702 218 (parameters) 218 SB 300 2759 110 (were ) 112 SB 412 2759 69 (set ) 71 SB 483 2759 50 (at ) 52 SB 535 2759 51 (4, ) 53 SB 588 2759 51 (4, ) 53 SB 641 2759 84 (and ) 86 SB 727 2759 38 (3 ) 40 SB 767 2759 71 (for ) 74 SB 841 2759 74 (the ) 77 SB 918 2759 103 (total ) 106 SB 1024 2759 146 (energy ) 149 SB 1173 2759 240 (integration, ) 243 SB 1416 2759 140 (matrix ) 143 SB 1559 2759 167 (element ) 170 SB 1729 2759 227 (integration ) 230 SB 1959 2759 71 (and) 71 SB 300 2816 182 (auxiliary ) 190 SB 490 2816 109 (basis ) 117 SB 607 2816 69 (set ) 77 SB 684 2816 174 (controls ) 182 SB 866 2816 261 (respectively. ) 269 SB 1135 2816 90 (The ) 98 SB 1233 2816 90 (two ) 99 SB 1332 2816 127 (codes ) 136 SB 1468 2816 74 (are ) 83 SB 1551 2816 100 (seen ) 109 SB 1660 2816 54 (to ) 63 SB 1723 2816 96 (give ) 105 SB 1828 2816 202 (essentially) 202 SB 300 2873 216 (equivalent ) 220 SB 520 2873 142 (results ) 146 SB 666 2873 71 (for ) 75 SB 741 2873 74 (the ) 79 SB 820 2873 112 (bond ) 117 SB 937 2873 167 (lengths, ) 172 SB 1109 2873 112 (bond ) 117 SB 1226 2873 137 (angles ) 142 SB 1368 2873 84 (and ) 89 SB 1457 2873 246 (atomization ) 251 SB 1708 2873 176 (energies ) 181 SB 1889 2873 54 (of ) 59 SB 1948 2873 82 (CO,) 82 SB 300 2930 36 (H) 36 SB 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font 336 2956 12 (2) 12 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 348 2930 49 (O ) 53 SB 401 2930 84 (and ) 88 SB 489 2930 69 (CH) 69 SB 32 0 0 25 25 0 0 0 23 /Times-Roman /font32 ANSIFont font 558 2956 12 (4) 12 SB 32 0 0 50 50 0 0 0 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3044 127 (stable ) 129 SB 1430 3044 84 (and ) 86 SB 1516 3044 115 (gives ) 117 SB 1633 3044 142 (results ) 144 SB 1777 3044 215 (essentially ) 217 SB 1994 3044 36 (in) 36 SB EJ RS %%PageTrailer SS 0 0 25 25 777 1169 300 SM 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 0 0 0 fC gs 50 57 1140 73 CB 1140 73 50 (22) 50 SB gr 300 225 219 (agreement ) 239 SB 539 225 100 (with ) 121 SB 660 225 233 (experiment ) 254 SB 914 225 84 (and ) 105 SB 1019 225 117 (other ) 138 SB 1157 225 222 (theoretical ) 243 SB 1400 225 259 (calculations. ) 280 SB 1680 225 160 (Further ) 181 SB 1861 225 117 (work ) 138 SB 1999 225 31 (is) 31 SB 300 282 1691 (currently in progress to test the code as widely as possible on more complex systems.) 1691 SB 32 0 0 46 46 0 0 0 42 /Helvetica-BoldOblique /font14 ANSIFont font 300 446 250 (Conclusion) 250 SB 32 0 0 50 50 0 0 0 45 /Times-Roman /font32 ANSIFont font 450 511 54 (In ) 69 SB 519 511 83 (this ) 98 SB 617 511 124 (paper ) 139 SB 756 511 71 (we ) 86 SB 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