PSI4

PSI4 is the latest in the family of the PSI quantum chemistry programs. PSI4 is a fully open-source project hosted at: psicode.org

If you want to check-out input examples you can find a large set of them at: `/shared/work/NBD_Utilities/PSI4/psi4conda/share/psi4/samples`_

1.4.rc2

Documentation for this version

Installation path (NBD cluster):

/shared/work/NBD_Utilities/PSI4

Launching:

source /shared/work/NBD_Utilities/PSI4/psi4conda/etc/profile.d/conda.sh
conda activate

psi4 -i /shared/work/NBD_Utilities/PSI4/psi4conda/share/psi4/samples/pubchem1/test.in -o output.dat