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limj金蟲(chóng) (初入文壇)
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[求助]
網(wǎng)上找到的基組如何導(dǎo)入高斯使用?
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在https://bse.pnl.gov/bse/portal網(wǎng)站上選好基組類(lèi)型Sadlej pVTZ ,選定元素C、H、O、N、I,format選Gaussian得到"Sadlej pVTZ EMSL Basis Set Exchange "基組, 點(diǎn)開(kāi)以后只看到一些這樣的文本,該如何把這個(gè)基組放到高斯里面去使用? **** H 0 S 4 1.00 33.8650140 0.0060680 5.0947880 0.0453160 1.1587860 0.2028460 0.3258400 0.5037090 S 1 1.00 0.1027410 1.0000000 S 1 1.00 0.0324000 1.0000000 P 2 1.00 1.1588000 0.1884400 0.3258000 0.8824200 P 2 1.00 0.1027000 0.1178000 0.0324000 0.0042000 **** C 0 S 5 1.00 5240.6353000 0.0009370 782.2048000 0.0072280 178.3508300 0.0363440 50.8159420 0.1306000 16.8235620 0.3189310 S 2 1.00 6.1757760 0.4387420 2.4180490 0.2149740 S 1 1.00 0.5119000 1.0000000 S 1 1.00 0.1565900 1.0000000 S 1 1.00 0.0479000 1.0000000 P 4 1.00 18.8418000 0.0138870 4.1592400 0.0862790 1.2067100 0.2887440 0.3855400 0.4994110 P 1 1.00 0.1219400 1.0000000 P 1 1.00 0.0385680 1.0000000 D 2 1.00 1.2067000 0.2628500 0.3855000 0.8043000 D 2 1.00 0.1219000 0.6535000 0.0386000 0.8636000 **** N 0 S 5 1.00 8104.0716000 0.0008020 1216.0215000 0.0061740 277.2342800 0.0312330 76.9040230 0.1151980 25.8744190 0.2969510 S 2 1.00 9.3467670 0.4473490 3.5797940 0.2450030 S 1 1.00 0.7396100 1.0000000 S 1 1.00 0.2226170 1.0000000 S 1 1.00 0.0670060 1.0000000 P 4 1.00 26.8689870 0.0144780 5.9912270 0.0911560 1.7508420 0.2974200 0.5605110 0.4937960 P 1 1.00 0.1759480 1.0000000 P 1 1.00 0.0552310 1.0000000 D 2 1.00 1.7508000 0.2247700 0.5605000 0.6595600 D 2 1.00 0.1795900 0.8713600 0.0552000 0.7042200 **** O 0 S 5 1.00 10662.2850000 0.0007990 1599.7097000 0.0061530 364.7252600 0.0311570 103.6517900 0.1155960 33.9058050 0.3015520 S 2 1.00 12.2874690 0.4448700 4.7568050 0.2431720 S 1 1.00 1.0042710 1.0000000 S 1 1.00 0.3006860 1.0000000 S 1 1.00 0.0900300 1.0000000 P 4 1.00 34.8564630 0.0156480 7.8431310 0.0981970 2.3062490 0.3077680 0.7231640 0.4924700 P 1 1.00 0.2148820 1.0000000 P 1 1.00 0.0638500 1.0000000 D 2 1.00 2.3062000 0.2027000 0.7232000 0.5791000 D 2 1.00 0.2149000 0.7854500 0.0639000 0.5338700 **** I 0 S 13 1.00 1024924.8000000 -0.0003112 154843.1300000 -0.0023822 35646.3360000 -0.0121028 10272.6300000 -0.0473906 3434.4769000 -0.1443574 1284.4313000 -0.3164481 525.6418900 -0.4018988 230.7412700 -0.2058581 87.2552170 -0.0195178 39.4944640 0.0035105 14.2545200 -0.0021503 7.6466089 0.0019077 3.0500598 -0.0017174 S 13 1.00 1024924.8000000 0.0001012 154843.1300000 0.0007736 35646.3360000 0.0039784 10272.6300000 0.0158201 3434.4769000 0.0517979 1284.4313000 0.1298812 525.6418900 0.2340313 230.7412700 0.1378589 87.2552170 -0.4704590 39.4944640 -0.6244144 14.2545200 -0.1186834 7.6466089 0.0377119 3.0500598 -0.0247635 S 13 1.00 1024924.8000000 -0.0000451 154843.1300000 -0.0003451 35646.3360000 -0.0017715 10272.6300000 -0.0070961 3434.4769000 -0.0233084 1284.4313000 -0.0602625 525.6418900 -0.1124651 230.7412700 -0.0761724 87.2552170 0.3515680 39.4944640 0.6449758 14.2545200 -0.4140994 7.6466089 -0.8084290 3.0500598 -0.1559773 S 13 1.00 1024924.8000000 -0.0000203 154843.1300000 -0.0001556 35646.3360000 -0.0007992 10272.6300000 -0.0032017 3434.4769000 -0.0105449 1284.4313000 -0.0273582 525.6418900 -0.0516988 230.7412700 -0.0355751 87.2552170 0.1753485 39.4944640 0.3578347 14.2545200 -0.3285772 7.6466089 -0.9202006 3.0500598 0.2478261 S 13 1.00 1024924.8000000 0.0000069 154843.1300000 0.0000529 35646.3360000 0.0002719 10272.6300000 0.0010883 3434.4769000 0.0035900 1284.4313000 0.0093065 525.6418900 0.0176738 230.7412700 0.0121096 87.2552170 -0.0605902 39.4944640 -0.1275278 14.2545200 0.1280144 7.6466089 0.3725377 3.0500598 -0.1394091 S 1 1.00 1.7326181 1.0000000 S 1 1.00 0.8768236 1.0000000 S 1 1.00 0.6349930 1.0000000 S 1 1.00 0.2564976 1.0000000 S 1 1.00 0.1061169 1.0000000 S 1 1.00 0.0439022 1.0000000 P 10 1.00 7299.0410000 0.0026316 1767.8671000 0.0204925 590.0943300 0.0932057 231.4938700 0.2616339 101.7317600 0.4158847 47.5691190 0.3128182 22.2754040 0.0714857 10.8408970 0.0010960 5.2379498 0.0006345 2.5466334 -0.0003811 P 10 1.00 7299.0410000 0.0012293 1767.8671000 0.0096738 590.0943300 0.0455881 231.4938700 0.1356119 101.7317600 0.2345662 47.5691190 0.1201292 22.2754040 -0.3495375 10.8408970 -0.5837640 5.2379498 -0.2062012 2.5466334 -0.8572306 P 10 1.00 7299.0410000 0.0005366 1767.8671000 0.0042285 590.0943300 0.0200867 231.4938700 0.0603974 101.7317600 0.1067446 47.5691190 0.0467467 22.2754040 -0.2201150 10.8408970 -0.4207903 5.2379498 0.0628580 2.5466334 0.6434501 P 10 1.00 7299.0410000 0.0001599 1767.8671000 0.0012612 590.0943300 0.0059946 231.4938700 0.0180769 101.7317600 0.0320064 47.5691190 0.0137283 22.2754040 -0.0700630 10.8408970 -0.1360543 5.2379498 0.0381252 2.5466334 0.2700960 P 1 1.00 1.2106848 1.0000000 P 1 1.00 0.5744092 1.0000000 P 1 1.00 0.2465331 1.0000000 P 1 1.00 0.0913532 1.0000000 P 1 1.00 0.0338511 1.0000000 D 4 1.00 370.3763900 0.0160789 109.7104700 0.1091329 41.1992160 0.3277467 17.2846070 0.4658406 D 4 1.00 370.3763900 0.0066648 109.7104700 0.0461780 41.1992160 0.1405037 17.2846070 0.1865116 D 4 1.00 7.8154415 0.2640157 3.7428153 0.0438970 1.6595878 0.0030830 0.6526591 -0.0004230 D 4 1.00 7.8154415 0.0108920 3.7428153 0.3827473 1.6595878 0.5259328 0.6526591 0.2222319 D 2 1.00 0.5744090 0.2480650 0.2465330 1.0729530 D 2 1.00 0.0913530 0.1366340 0.0338510 0.0543600 F 2 1.00 7.8154415 0.0038960 3.7428153 0.1978390 F 2 1.00 1.6595878 0.4082540 0.6526591 0.2750830 **** 我想計(jì)算含重原子碘的化合物,該如何把這個(gè)基組放到高斯里面去使用?如何用Gen來(lái)編寫(xiě)這個(gè)命令? |
木蟲(chóng) (正式寫(xiě)手)

至尊木蟲(chóng) (著名寫(xiě)手)

新蟲(chóng) (正式寫(xiě)手)
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