出错：Charge and Multiplicity card seems defective:Wanted an integer as input...

dreamyeye · 发表于 Post on 2024-8-6 20:58:44

本帖最后由 dreamyeye 于 2024-8-7 08:19 编辑

优化分子结构，已经SCF done了，进入下一个优化的cycle，但是却出现了Charge and Multiplicity card seems defective: Wanted an integer as input. 错误，看不出问题在哪，更换了泛函也这样，能否请大家帮忙看看？

sai77 · 发表于 Post on 2024-8-7 09:19:49

opt写了两遍

dreamyeye · 发表于 Post on 2024-8-7 10:12:13

sai77 发表于 2024-8-7 09:19
opt写了两遍

谢谢

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[Gaussian/gview] 出错：Charge and Multiplicity card seems defective:Wanted an integer as input...