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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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error with freq=hpmodes #2

Closed bobbypaton closed 7 years ago

bobbypaton commented 7 years ago

When the gaussian calculation has freq=hpmodes, the wavenumbers are read in twice, resulting in incorrect (i.e. double) thermal correction.

bobbypaton commented 7 years ago

Easy fix to code - now working correctly