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patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
132 stars 52 forks source link

Output format #19

Closed bobbypaton closed 5 years ago

bobbypaton commented 5 years ago

The print function should be able to write out CSV-formatted dat files, and there should be an option to write SDF geometry output