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标题: How to continue a stopped IRC calculation in Gaussian ? [打印本页]

作者
Author: maximos 时间: 2022-10-21 16:32
标题: How to continue a stopped IRC calculation in Gaussian ?
本帖最后由 maximos 于 2022-10-21 17:07 编辑

Hi everyone,
I started an IRC calculation using Gaussian program (maxpoint=250), and for some reason the calculation get cut, when i open the output file i found only 33 point, is there a way to continue the IRC calculation from where it stopped, and not starting from the beginning.

Many thanks in advance.

作者
Author: sobereva 时间: 2022-10-21 19:16
For example, your previous keywords are # IRC(calcfc,maxpoints=15) b3lyp/6-31g(d)
To continue the calculation, add "restart" option in IRC, namely: # IRC(restart,maxpoints=15) b3lyp/6-31g(d)
The new calculation should specify the same %chk as previous calculation, and note that, to visualize the whole IRC trajectory after the calculation by GaussView, you should open chk/fch file instead of output file.

作者
Author: maximos 时间: 2022-10-21 19:50

sobereva 发表于 2022-10-21 19:16
For example, your previous keywords are # IRC(calcfc,maxpoints=15) b3lyp/6-31g(d)
To continue the c ...

Dear teacher,
Thank you very much for your reply, but i still had confusion in two things,
1st : what gaussian keyword should i use geom=check guess=read, or geom=AllCheck ?
2nd : can i use the program IRCsplit ? because you said i should open chk/fch file instead of output file to visualize the whole IRC trajectory.

作者
Author: sobereva 时间: 2022-10-21 22:00

maximos 发表于 2022-10-21 19:50
Dear teacher,
Thank you very much for your reply, but i still had confusion in two things,
1st : ...

1 You don't need to use any of them. Just follow my keywords example shown earlier. "restart" will automatically consider these factors.

2 IRCsplit is not compatible with restarted IRC output file.

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