计算化学公社

标题: Searching for script to extract the energy of each point on the IRC path [打印本页]

作者
Author: mekelleche 时间: 2021-1-7 01:27
标题: Searching for script to extract the energy of each point on the IRC path
Hi every one,
I would like to know how to Extract the energy of each point on the IRC path.

Many thanks in advance.

作者
Author: sobereva 时间: 2021-1-7 01:39
You should first mention which calculation program was employed. In the case of Gaussian, you can directly find a summary of IRC at the end of output file, energies of every point relative to TS are given.

作者
Author: wzkchem5 时间: 2021-1-7 11:24
Just go and learn a scripting language, like Bash. Even if we provide you with such a script, you must understand the script before you can trust the results. To understand the script, you must know about the scripting language used by that script. So, if you have to learn the language anyway, why not write the script by yourself? It's an elementary exercise.

作者
Author: 我本是个娃娃 时间: 2021-1-7 11:51
Author: i_was_a_baby
This is a script only for extracting the energy of each point in the IRC path, via an example of "/Multiwfn/example/IRC/DA_IRC.out".
It is supposed to be applied under a Python environment.
Hope you have fun with it.

(, 下载次数 Times of downloads: 2)

作者
Author: mekelleche 时间: 2021-1-7 19:29

我本是个娃娃发表于 2021-1-7 11:51
Author: i_was_a_baby
This is a script only for extracting the energy of each point in the IRC path, ...

Thank you very much "I am a baby" it's very good script.

作者
Author: mekelleche 时间: 2021-1-7 19:30

wzkchem5 发表于 2021-1-7 11:24
Just go and learn a scripting language, like Bash. Even if we provide you with such a script, you mu ...

Dear wzkchem5,
Thank you for your reply

欢迎光临计算化学公社 (http://bbs.keinsci.com/)