search

patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
137 stars 51 forks source link

auto inverts freqs depending on the job type #42

Closed Margoju closed 3 years ago

Margoju commented 3 years ago

This key inverts all the imaginary frequencies that have arisen, except for the lowest ones in the TS calculations. This is applicable for multiple calculations of different type of states.

Margoju commented 3 years ago

@bobbypaton, What do you think about it?

bobbypaton commented 3 years ago

Thanks for contributing!