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ComputationalChemistryScripts

Contains different scripts for parsing and formatting output files from different computational chemistry packages.

Citations

Some of these scripts are loosely based upon methods used in GaussSum:

N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem., 2008, 29, 839-845.

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Scripts for parsing and formatting output files from different computational chemistry packages

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