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标题: How to extract bonds length, when it's messing from output file ? [打印本页]

作者
Author: maximos 时间: 2022-2-16 23:53
标题: How to extract bonds length, when it's messing from output file ?
Hi there,
I run a single point energy calculation using gaussian for 100 points from IRC calculation, and i tried to extract a specific bond length from those 100 files usig a shell script, i found nothing, i checked an output file and i found that the portion concerning bonds length is missing.
My question is : Is it possible to extract bonds length without opening each file alone in gaussview, and select two atoms and find the length ? and even i lost the irc output file.

Thanks in advance

作者
Author: dnlx 时间: 2022-2-17 00:08
Is it possible to extract the coordinations of the atom pairs of interests with your script? Then you can calculate the distance between each pair with the Pythagorean theorem.

作者
Author: zjxitcc 时间: 2022-2-17 00:35
You lost the IRC .out/.log file, but you have 100 frames of geometries from IRC calculation? It sounds strange.

作者
Author: maximos 时间: 2022-2-17 01:51

dnlx 发表于 2022-2-17 00:08
Is it possible to extract the coordinations of the atom pairs of interests with your script? Then yo ...

Thank you very much dlnx, it work.

作者
Author: maximos 时间: 2022-2-17 01:51

dnlx 发表于 2022-2-17 00:08
Is it possible to extract the coordinations of the atom pairs of interests with your script? Then yo ...

Thank you very much dlnx, it work.

作者
Author: maximos 时间: 2022-2-17 01:55

zjxitcc 发表于 2022-2-17 00:35
You lost the IRC .out/.log file, but you have 100 frames of geometries from IRC calculation? It soun ...

The IRC has 500 point, I choose 100 points for single point energy calculation, and i delete it somehow. I thought i never need it again

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