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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
137 stars 51 forks source link

Enabling parsing orca opt+freq output files #59

Open victorolet opened 2 years ago

victorolet commented 2 years ago

Hi, Are there plans to include this? Thought I'd ask as GoodVibes is a great utility and adding this would be a convenience benefit to orca users, since we can only use single point energy output files currently. Thank you.

luchini18 commented 2 years ago

Hi @hekima31 , We are planning to include support for ORCA opt/freq jobs in the future, hopefully at the next GoodVibes release!

victorolet commented 2 years ago

Hi @luchini18, Ok great! Could I ask when is the next release coming, very roughly? Thanks very much for planning this. Would be a great benefit!