Searching for script to extract the energy of each point on the IRC path

mekelleche · 发表于 Post on 2021-1-7 01:27:44

Hi every one,
I would like to know how to Extract the energy of each point on the IRC path.

Many thanks in advance.

sobereva · 发表于 Post on 2021-1-7 01:39:27

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.

wzkchem5 · 发表于 Post on 2021-1-7 11:24:11

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.

我本是个娃娃 · 发表于 Post on 2021-1-7 11:51:18

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.

extract_IRC_energy.py (1.03 KB, 下载次数 Times of downloads: 2)

mekelleche · 发表于 Post on 2021-1-7 19:29:24

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.

mekelleche · 发表于 Post on 2021-1-7 19:30:01

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

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[新手求助] Searching for script to extract the energy of each point on the IRC path