scaner-0.1.py inputfile
Kind of my extended memory with thoughts mostly on Linux and related technologies. You might also find some other stuff, a bit of SF, astronomy as well as old (quantum) chemistry posts.
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Friday, December 29, 2006
Geometries from Gaussian Scan
Reading geometries from Gaussian file storing information about Potential Energy Scan (PES) isn't easy. I was sure that there were some tools to do this, but I cannot find any yesterday, so I prepared my own. It is writing in python, of course ;). Right now have very basic features. It reads input file and created output xyz files (as many as stationary points was found). You are using it simply writing in command line:
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1 comment:
I've tried your program it doesn't like geometria (it says it is not defined)
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