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[求助]
molpro计算中SCF能量错误地收敛到较高的态已有1人参与
molpro计算某个过渡态的SCF能量收敛到了其他态,并非基态能量。与orca和gaussian等软件计算的SCF能量对不上,本人试了给个初猜轨道和减小能量收敛限,仍就收敛不到基态能量,这个分子没有对称性。虫友们有什么建议吗?输入如下:
***,ts5
memory,5000,M
print,orbitals,basis
symmetry,nosym
geomtyp=xyz
geometry={
17
ts5
C -0.58190338 -0.29113736 -0.26498053
H -0.65442938 -0.15726736 -1.35048253
C -1.88987438 -0.51838836 0.39308347
H -1.87495838 -0.93184336 1.39649247
C -3.18321738 -0.10897436 -0.20109953
H -3.75259338 -1.00267736 -0.49832153
H -3.80709738 0.42903064 0.51910347
H -3.04383438 0.51122464 -1.08762653
O -0.53130838 0.95524264 0.39509547
O 0.73677062 1.89780064 -0.29047753
H 0.55621762 2.67405064 0.25874547
C 0.51258362 -1.29805736 0.08935247
H 0.62157062 -1.39013436 1.17482747
H 0.23000762 -2.27088536 -0.33078453
O 1.77006262 -1.00920736 -0.49590353
O 2.49056562 -0.09430436 0.36571047
H 2.07483362 0.76433664 0.12919547
}
basis=aug-cc-pVDZ
{hf,energy=1E-12;wf,65,1,1} |
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