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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
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Delrotparts addsymm #76

Closed Margoju closed 6 months ago

Margoju commented 6 months ago

Add function for delete rotational contributions in Gibbs free energy. Check number of frequencies for ORCA calculation (double-writing for using "Freq" and "Calc-Hess" in input)