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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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Supplying Single point energy not in Gaussian format #26

Closed xiki-tempula closed 5 years ago

xiki-tempula commented 5 years ago

The excellent disk management feature of ORCA makes it a very attractive tool for computing single point energy. For small molecules, the gaussian postHF computation can take several TB of disk space while ORCA only takes several hundred GB. So I wonder if it is possible to supply ORCA file or input manually the single point energy file with the Gaussian opt/freq output file?

luchini18 commented 5 years ago

Are you trying to apply an ORCA single point energy calculation to a gaussian opt/freq? If so, GoodVibes will recognize single point calculations in the same directory by their filename and the option specified. For example, you could use python -m goodvibes file.log --spc DLPNO where file.log is your gaussian file and file_DLPNO.out is your ORCA calculation in the same directory.

xiki-tempula commented 5 years ago

@luchini18 Exactly what I want. Thank you.