请问老师们，我要用gaussian计算以下体系弱相互作用优化了4天还在优化是正常的吗？

jiahui · 发表于 Post on 2025-3-3 22:24:32

参考文献中的基组泛函关键词#p opt freq b3lyp/6-311g** scrf=(smd,solvent=cyclohexane) em=gd3bj 用了超算128核，4天还没有结束是正常的吗？老师们有没有更好的办法？
我的目标是对这两个分子进行结构优化并计算两个分子之间的弱相互作用做RDG/NCI分析

Santz · 发表于 Post on 2025-3-3 22:30:32

有点慢了，可以附上你的输入文件。

jiahui · 发表于 Post on 2025-3-3 22:39:46

Santz 发表于 2025-3-3 22:30
有点慢了，可以附上你的输入文件。

%chk=LQZ.chk
#p opt freq b3lyp/6-311g** scrf=(smd,solvent=cyclohexane) em=gd3bj

Title Card Required

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C                -1.91673350 -1.16794540 0.50439795
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14
15 16 1.0 20 1.0
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22
23 24 1.0 44 1.0
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28 29 1.0 49 1.0 50 1.0
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Solitude198 · 发表于 Post on 2025-3-3 22:42:10

先xtb跑下再gaussian跑吧

结构优化加溶剂跑不动先撤了呗

wal · 发表于 Post on 2025-3-3 23:37:25

真的用了128嘛看到你没写%nproc字段
这个速度绝对不正常建议看看输出走到哪了

xsc6 · 发表于 Post on 2025-3-4 00:18:24

建议您把输出文件传上来 128核正常不会这么慢的感觉没调用128核

18217265596 · 发表于 Post on 2025-3-4 09:26:57

128核4天早算完了

sai77 · 发表于 Post on 2025-3-4 09:36:01

第二个结构那么大一片共轭，用B3LYP很可能白算
《谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的》
http://sobereva.com/557

Santz · 发表于 Post on 2025-3-4 14:00:50

jiahui 发表于 2025-3-3 22:39
%chk=LQZ.chk
#p opt freq b3lyp/6-311g** scrf=(smd,solvent=cyclohexane) em=gd3bj

我试了下，基本上20 核几个小时就有报错了，哪能算个 4 天。结果

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[Gaussian/gview] 请问老师们，我要用gaussian计算以下体系弱相互作用优化了4天还在优化是正常的吗？