Closed xiki-tempula closed 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.
@luchini18 Exactly what I want. Thank you.
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?