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Takes the output of a Gaussian (07/09) geometry optimization and creates a geom file for use in a COLUMBUS calculation.

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eloucks/mkgeom-columbus

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mkgeom-columbus

This is a C-shell script (*cringe) for the conversion of a Gaussian geometry optimization calculation log file into a input geom file for the Columbus Computational Chemistry package.

At this moment, this script only supports C2v symmetry molecules. Additionally, it will only function for atoms with atomic numbers of Flourine of less. This shouldn't be an issue for most organic molecules, but if you are working in a niche case, it could be a deal breaker.

I'm not maintaining this script, but if you run into an issue, I might still help you depending on the complexity of the problem/request.

Cheers!

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Takes the output of a Gaussian (07/09) geometry optimization and creates a geom file for use in a COLUMBUS calculation.

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