Bash shell script to extract energies from IRC Gaussian calculation

aitouna · 发表于 Post on 2021-3-17 22:30:58

本帖最后由 aitouna 于 2021-3-17 22:33 编辑

Hello, Dear All, How are you doing ?Recently, recently, i needed to extract the energy for each point of a couple IRC calculations, that's why i wrote a bash script that automate the process, it's the first script i succeeded to wrote, and i hope you could find it useful.

IRC_ENERGY.sh (400 Bytes, 下载次数 Times of downloads: 18)

naonao5205 · 发表于 Post on 2021-3-17 22:50:24

Thanks for sharing！
These scripts may help you
gaussian：http://bbs.keinsci.com/thread-14081-1-1.html
orca http://bbs.keinsci.com/thread-21335-1-1.html

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[Gaussian/gview] Bash shell script to extract energies from IRC Gaussian calculation

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