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huilaoshu999金虫 (著名写手)
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[求助]
double-ξ quality LANL2DZ basis set 输入方法
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| 文献上计算Cu原子时采用double-ξ quality LANL2DZ basis set was employed for the Cu atom.请问该如何输入呢？谢谢！ |
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小范范1989
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zhou2009: 金币+5 2016-11-08 16:46:05
zhou2009: 金币+5 2016-11-08 16:46:05
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我计算过的文件，给你一个样式你看看 #p pbe1pbe/genecp opt freq Title Card Required 0 1 Cl 3.14170000 2.01160000 6.45760000 Cu 3.75860000 2.59570000 4.36410000 C 1.39540000 4.37370000 2.77190000 N 2.20280000 5.44950000 2.89290000 P 2.29450000 2.77170000 2.74270000 C 2.29050000 3.33130000 -0.03080000 H 1.57330000 3.93200000 0.13330000 C 1.65070000 6.68280000 2.91210000 C 2.73410000 3.11910000 -1.32840000 H 2.31680000 3.57130000 -2.05110000 C 2.89450000 2.66420000 1.02960000 C 0.94220000 1.53410000 2.80210000 C 0.64940000 0.95730000 4.02860000 H 1.18790000 1.15800000 4.78510000 C -0.42200000 0.09200000 4.15660000 H -0.62470000 -0.28760000 5.00240000 C -0.88960000 0.32470000 1.83130000 H -1.41370000 0.09610000 1.07280000 C -0.53610000 5.75020000 2.70410000 H -1.47750000 5.86000000 2.63830000 C 0.28160000 6.84230000 2.80880000 H -0.09410000 7.71530000 2.81020000 C 2.58170000 7.85560000 3.04930000 H 2.85140000 7.95070000 3.98600000 H 2.12460000 8.67110000 2.75690000 H 3.37550000 7.70820000 2.49350000 C 3.77680000 2.25560000 -1.56840000 H 4.07600000 2.11140000 -2.45850000 C 4.38800000 1.60070000 -0.52720000 H 5.10440000 1.00120000 -0.69870000 C 0.16990000 1.19770000 1.69430000 H 0.37260000 1.56800000 0.84370000 C -1.19270000 -0.21930000 3.06660000 H -1.93390000 -0.80680000 3.15920000 C 0.01990000 4.48800000 2.69430000 H -0.52970000 3.71590000 2.63630000 C 3.96110000 1.81400000 0.76680000 H 4.39990000 1.37480000 1.48590000 Cl 4.83640000 5.83440000 0.78290000 Cu 4.21950000 5.25040000 2.87640000 C 6.58270000 3.47230000 4.46850000 N 5.77540000 2.39660000 4.34760000 P 5.68360000 5.07440000 4.49780000 C 5.68760000 4.51480000 7.27130000 H 6.40480000 3.91400000 7.10720000 C 6.32740000 1.16320000 4.32840000 C 5.24400000 4.72700000 8.56890000 H 5.66130000 4.27480000 9.29150000 C 5.08370000 5.18190000 6.21090000 C 7.03590000 6.31200000 4.43830000 C 7.32870000 6.88880000 3.21190000 H 6.79020000 6.68800000 2.45530000 C 8.40020000 7.75400000 3.08390000 H 8.60280000 8.13360000 2.23800000 C 8.86770000 7.52130000 5.40920000 H 9.39180000 7.75000000 6.16760000 C 8.51420000 2.09590000 4.53640000 H 9.45570000 1.98600000 4.60220000 C 7.69650000 1.00380000 4.43170000 H 8.07230000 0.13070000 4.43030000 C 5.39640000 -0.00950000 4.19120000 H 5.12670000 -0.10470000 3.25450000 H 5.85350000 -0.82510000 4.48350000 H 4.60260000 0.13790000 4.74690000 C 4.20130000 5.59050000 8.80880000 H 3.90210000 5.73470000 9.69900000 C 3.59020000 6.24540000 7.76760000 H 2.87370000 6.84480000 7.93910000 C 7.80820000 6.64840000 5.54620000 H 7.60550000 6.27800000 6.39670000 C 9.17080000 8.06530000 4.17380000 H 9.91200000 8.65290000 4.08130000 C 7.95820000 3.35810000 4.54610000 H 8.50790000 4.13020000 4.60410000 C 4.01700000 6.03210000 6.47360000 H 3.57820000 6.47130000 5.75460000 C H N P Cl 0 6-31G* **** Cu 0 lanl2dz **** Cu 0 lanl2dz |
2楼2016-11-07 17:12:29
3楼2016-11-08 09:32:28
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