求大神帮忙看一下 怎么解决这样高斯计算问题
简单说我是想计算 2个有机分子的堆积结构优化 主要是想得到2个分子间的HOMO LUMO 分子结构模型我是用Hg软件打开单晶文件然后根据弱相互作用力 点出的第二个分子
我用的是混合基组
# opt b3lyp/gen pseudo=read
title
0 1
Au 4.42900000 0.54800000 7.17180000
C 5.60410000 -0.70960000 8.24600000
C 5.79210000 -0.55160000 9.59080000
C 6.70200000 -1.30070000 10.32030000
C 7.41090000 -2.28340000 9.68540000
C 7.20380000 -2.48930000 8.34850000
C 6.33390000 -1.72640000 7.65450000
C 3.34470000 1.85120000 6.14010000
C 1.96080000 3.62460000 5.05570000
C 1.22410000 4.39390000 5.94690000
H 1.27000000 4.25630000 6.86580000
C 0.40240000 5.39050000 5.39480000
H -0.11190000 5.92510000 5.95870000
C 0.35460000 5.58040000 4.03820000
C 1.09840000 4.81860000 3.18640000
H 1.06100000 4.97330000 2.26760000
C 1.91820000 3.80390000 3.68720000
H 2.41970000 3.26610000 3.11940000
C -1.23550000 7.35800000 4.27480000
H -0.70460000 7.90650000 4.87030000
H -1.82370000 6.79680000 4.80330000
C -2.03550000 8.22340000 3.32050000
H -2.44810000 7.65470000 2.65400000
H -2.74860000 8.65870000 3.81740000
C -0.97000000 10.31680000 3.49400000
H -0.53570000 10.02130000 4.31030000
H -1.78350000 10.78630000 3.73060000
C -0.06340000 11.21310000 2.72900000
H 0.29250000 11.89710000 3.31650000
H 0.68180000 10.70090000 2.37800000
C 0.12330000 12.43480000 0.73350000
H 0.70450000 11.76470000 0.34310000
H 0.67810000 13.08890000 1.18700000
C -0.66700000 13.08890000 -0.31550000
H -1.33120000 12.46580000 -0.64670000
H -0.08420000 13.32580000 -1.05290000
Cl -1.49870000 14.57310000 0.27760000
F 5.07030000 0.35640000 10.25920000
F 6.86960000 -1.11390000 11.61300000
F 8.27780000 -3.00360000 10.39130000
F 7.91670000 -3.44210000 7.72550000
F 6.21790000 -1.93340000 6.33650000
N 2.75500000 2.60560000 5.59990000
O -0.38360000 6.55030000 3.43090000
O -1.26630000 9.21030000 2.67140000
O -0.76250000 11.82240000 1.66420000
Au -0.22380000 0.54800000 7.17180000
C 0.95130000 -0.70960000 8.24600000
C 1.13930000 -0.55160000 9.59080000
C 2.04920000 -1.30070000 10.32030000
C 2.75810000 -2.28340000 9.68540000
C 2.55100000 -2.48930000 8.34850000
C 1.68110000 -1.72640000 7.65450000
C -1.30810000 1.85120000 6.14010000
C -2.69200000 3.62460000 5.05570000
C -3.42870000 4.39390000 5.94690000
H -3.38280000 4.25630000 6.86580000
C -4.25040000 5.39050000 5.39480000
H -4.76470000 5.92510000 5.95870000
C -4.29820000 5.58040000 4.03820000
C -3.55440000 4.81860000 3.18640000
H -3.59180000 4.97330000 2.26760000
C -2.73460000 3.80390000 3.68720000
H -2.23310000 3.26610000 3.11940000
C -5.88830000 7.35800000 4.27480000
H -5.35740000 7.90650000 4.87030000
H -6.47650000 6.79680000 4.80330000
C -6.68830000 8.22340000 3.32050000
H -7.10090000 7.65470000 2.65400000
H -7.40140000 8.65870000 3.81740000
C -5.62280000 10.31680000 3.49400000
H -5.18850000 10.02130000 4.31030000
H -6.43630000 10.78630000 3.73060000
C -4.71620000 11.21310000 2.72900000
H -4.36030000 11.89710000 3.31650000
H -3.97100000 10.70090000 2.37800000
C -4.52950000 12.43480000 0.73350000
H -3.94830000 11.76470000 0.34310000
H -3.97470000 13.08890000 1.18700000
C -5.31980000 13.08890000 -0.31550000
H -5.98400000 12.46580000 -0.64670000
H -4.73700000 13.32580000 -1.05290000
Cl -6.15150000 14.57310000 0.27760000
F 0.41750000 0.35640000 10.25920000
F 2.21680000 -1.11390000 11.61300000
F 3.62500000 -3.00360000 10.39130000
F 3.26390000 -3.44210000 7.72550000
F 1.56510000 -1.93340000 6.33650000
N -1.89780000 2.60560000 5.59990000
O -5.03640000 6.55030000 3.43090000
O -5.91910000 9.21030000 2.67140000
O -5.41530000 11.82240000 1.66420000
C H N O F Cl 0
6-31G*
****
Au 0
LANL2DZ
****
Au 0
LANL2DZ
最后报错L502 如图。。。
请各位专家帮帮忙 应该如何解决
1.jpg 返回小木虫查看更多
毕竟是弱相互作用。B3LYP 描述这种作用非常差。 G09 D01以前的版本 D3本身不能自己添加,所以选择就很少了。估计也就只能用内置D3校正的 wb97xd 泛函了。 不过这个泛函收敛起来比B3LYP 要难些。尽量还是升级到新版的高斯使用。
老师 那我现在的情况下 您觉得 是应该用wb97xd方法吗 关键词是这样吗 # opt wb97xd/genecp scf(vshift=500,xqc)
,
我觉得可以试试看 或者你用 b3lyp 不加d3 也可以算算看