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hyantzc

铜虫 (初入文坛)

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注册: 2007-11-14

[交流] 【求助】带电荷的超分子体系的BSSE校正

请问带电荷的超分子体系的BSSE校正如何计算？
这是我的输入文件：
# rb3lyp/6-311+g(d) counterpoise=2

Title Card Required

1 1
         6                -2.853802 0.001811 -0.800410 1
         6                -3.954357 0.000160 0.009185 1
         6                -2.106935 -0.001896 1.271265 1
         7                -1.728586 0.000587 0.001613 1
         1                -0.706170 0.000837 -0.321721 1
         1                -2.786189 0.003966 -1.875690 1
         1                -1.453701 -0.003606 2.128475 1
         7                -3.447687 -0.002151 1.304021 1
         1                -4.001765 -0.003789 2.149489 1
         6                -5.412759 0.000607 -0.293256 1
         1                -5.907750 -0.884861 0.114709 1
         1                -5.907802 0.884694 0.117641 1
         1                -5.571544 0.002384 -1.371337 1
         1                0.275352 -2.327278 -1.336676 2
         7                1.013650 -2.316581 -0.651251 2
         6                1.651483 -1.137052 -0.408937 2
         1                1.589943 -3.143920 -0.609830 2
         7                2.884208 -1.196936 0.075160 2
         7                0.948114 0.000991 -0.637643 2
         6                3.448341 -0.000728 0.329466 2
         6                1.652348 1.138122 -0.407248 2
         7                2.885119 1.196259 0.077062 2
         7                4.678783 -0.001672 0.863012 2
         7                1.015682 2.318530 -0.647945 2
         1                5.154181 -0.873584 1.026524 2
         1                5.154986 0.869547 1.027863 2
         1                1.592589 3.145362 -0.605180 2
         1                0.276982 2.330921 -1.332865 2
输出文件：
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 1 in supermolecule
Charge =  1 Multiplicity = 1 in fragment  1.
Charge =  1 Multiplicity = 1 in fragment  2.
6                   -2.8538 0.00181  -0.80041
6                   -3.95436 0.00016 0.00919
6                   -2.10694  -0.0019 1.27127
7                   -1.72859 0.00059 0.00161
1                   -0.70617 0.00084  -0.32172
1                   -2.78619 0.00397  -1.87569
1                   -1.4537 -0.00361 2.12847
7                   -3.44769  -0.00215 1.30402
1                   -4.00176  -0.00379 2.14949
6                   -5.41276 0.00061  -0.29326
1                   -5.90775  -0.88486 0.11471
1                   -5.9078 0.88469 0.11764
1                   -5.57154 0.00238  -1.37134
1                   0.27535  -2.32728  -1.33668
7                   1.01365  -2.31658  -0.65125
6                   1.65148  -1.13705  -0.40894
1                   1.58994  -3.14392  -0.60983
7                   2.88421  -1.19694 0.07516
7                   0.94811 0.00099  -0.63764
6                   3.44834  -0.00073 0.32947
6                   1.65235 1.13812  -0.40725
7                   2.88512 1.19626 0.07706
7                   4.67878  -0.00167 0.86301
7                   1.01568 2.31853  -0.64795
1                   5.15418  -0.87358 1.02652
1                   5.15499 0.86955 1.02786
1                   1.59259 3.14536  -0.60518
1                   0.27698 2.33092  -1.33287
怎么两个分子片都带电荷？是否有问题？应该怎么输入？报错代码为2070

先谢谢！！

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