在Gaussian中做限制性优化，总是报错

0.01 · 发表于 Post on 2025-2-3 21:45:34

输入文件
%chk=4ap 4ip 2.chk
#P B3LYP/6-31G** em=GD3BJ opt=readopt

Generated by Multiwfn

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noatoms atoms=H

输出文件
******************************************
Gaussian 09:  IA32W-G09RevC.01 23-Sep-2011
            03-Feb-2025
******************************************
%chk=4ap 4ip 2.chk
-------------------------------------
#P B3LYP/6-31G** em=GD3BJ opt=readopt
-------------------------------------
QPErr --- A syntax error was detected in the input line.
#P B3LYP/6-31G** em=GD3BJ opt=readopt
                  '
Last state="GCL"
TCursr= 1177 LCursr= 19
Error termination via Lnk1e in R:\Guassion\G09W\l1.exe at Mon Feb 03 21:43:47 2025.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    1 Int=    0 D2E=    0 Chk=    1 Scr=    1

2877321934 · 发表于 Post on 2025-2-3 22:19:57

6-31G**对I元素没有定义，建议换个基组，可以用混合基组，比如lanl08、SDD来算I，也可以直接用def2svp替代6-31G**来算整个体系，个人认为def2svp就很适合，跟6-31G**精度耗时相仿还省事。

wbqdssl · 发表于 Post on 2025-2-3 22:26:06

你的版本是C.01，http://sobereva.com/210社长这篇博文里说过：在G09 D.01版之前不支持DFT-D3。限制性优化看看这篇博文：http://bbs.keinsci.com/thread-9022-1-1.html

0.01 · 发表于 Post on 2025-2-3 22:32:25

2877321934 发表于 2025-2-3 22:19
6-31G**对I元素没有定义，建议换个基组，可以用混合基组，比如lanl08、SDD来算I，也可以直接用def2svp替代6 ...

我只优化H原子也需要换基组吗？

0.01 · 发表于 Post on 2025-2-3 22:32:48

wbqdssl 发表于 2025-2-3 22:26
你的版本是C.01，http://sobereva.com/210社长这篇博文里说过：在G09 D.01版之前不支持DFT-D3。限制性优化 ...

好的，谢谢

2877321934 · 发表于 Post on 2025-2-3 22:43:25

本帖最后由 2877321934 于 2025-2-3 22:46 编辑

0.01 发表于 2025-2-3 22:32
我只优化H原子也需要换基组吗？

要的，要是不换基组会报错，得用个对I有定义的基组，冻结I不代表这个体系没有I。

0.01 · 发表于 Post on 2025-2-3 22:54:27

2877321934 发表于 2025-2-3 22:43
要的，要是不换基组会报错，得用个对I有定义的基组，冻结I不代表这个体系没有I。

好的，谢谢

yopoxia · 发表于 Post on 2025-2-4 09:39:49

这么多原子，高斯算不动吧。。。

PLwang · 发表于 Post on 2025-2-4 12:03:39

yopoxia 发表于 2025-2-4 09:39
这么多原子，高斯算不动吧。。。

还可以，如果他只是做限制性优化的话，一般的服务器完全可以hold

yopoxia · 发表于 Post on 2025-2-4 13:26:03

PLwang 发表于 2025-2-4 12:03
还可以，如果他只是做限制性优化的话，一般的服务器完全可以hold

嗯嗯限制一些的话可能好点用orca更省事点

sobereva · 发表于 Post on 2025-2-4 13:52:27

yopoxia 发表于 2025-2-4 13:26
嗯嗯限制一些的话可能好点用orca更省事点

ORCA并不更省事。Gaussian的输入文件已经算是最简单的了

sobereva · 发表于 Post on 2025-2-4 13:53:31

除前述外，%chk里绝对别带空格，带空格是严重恶习

yopoxia · 发表于 Post on 2025-2-4 14:08:26

sobereva 发表于 2025-2-4 13:52
ORCA并不更省事。Gaussian的输入文件已经算是最简单的了

sob老师说的对，我的回答有点问题。我的意思是借助老师开发的Multiwfn软件生成orca输入文件方便

0.01 · 发表于 Post on 2025-2-4 21:20:17

sobereva 发表于 2025-2-4 13:53
除前述外，%chk里绝对别带空格，带空格是严重恶习

好的

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[新手求助] 在Gaussian中做限制性优化，总是报错