关于irc只跑两个点就结束，求原因

心辉 · 发表于 Post on 2019-7-29 11:04:46

关键词是
%mem=12GB
%nprocshared=20
%chk=101_rs_2.2_ts_f_irc.chk
#p irc=(calcfc,maxpoints=50,gs2) b3lyp/6-311++g(d,p)

但是只跑了三个点就结束了

文件的结尾是这样的
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Sun Jul 28 00:59:56 2019, MaxMem=  1610612736 cpu:             16.1 elap:             0.9
(Enter /share/apps/gaussian/g16/l9999.exe)

This type of calculation cannot be archived.

There was a great rattling of the words for the fewness of ideas.
               -- Charles Baxter in Gryphon
Job cpu time:    1 days  5 hours 21 minutes 19.4 seconds.
Elapsed time:    0 days  1 hours 28 minutes  5.3 seconds.
File lengths (MBytes):  RWF= 1912 Int=    0 D2E=    0 Chk=    41 Scr=    1
Normal termination of Gaussian 16 at Sun Jul 28 00:59:56 2019.

我本是个娃娃 · 发表于 Post on 2019-7-29 18:58:43

1, add the keyword of 'stepsize=20' into IRC item. The value of 'stepsize' can be increased to 30 if it still breaks out.
2, the excess diffuse function in your basis set is useless.
3, 'gs2' should be replaced by 'lqa' or deleted.

心辉 · 发表于 Post on 2019-7-29 20:05:52

我本是个娃娃发表于 2019-7-29 18:58
1, add the keyword of 'stepsize=20' into IRC item. The value of 'stepsize' can be increased to 30 if ...

谢谢您

sobereva · 发表于 Post on 2019-7-29 22:33:52

老生常谈的问题，这里都写明了
在Gaussian中计算IRC的方法和常见问题
http://sobereva.com/400（http://bbs.keinsci.com/thread-7736-1-1.html）

409407227 · 发表于 Post on 2019-7-31 07:49:19

这个我增大步长到25,30就好了

心辉 · 发表于 Post on 2019-7-31 10:41:28

sobereva 发表于 2019-7-29 22:33
老生常谈的问题，这里都写明了
在Gaussian中计算IRC的方法和常见问题
http://sobereva.com/400（http://b ...

谢谢您

心辉 · 发表于 Post on 2019-7-31 10:41:37

409407227 发表于 2019-7-31 07:49
这个我增大步长到25,30就好了

谢谢您

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[新手求助] 关于irc只跑两个点就结束，求原因