conda create -n genome
conda activate genome
conda install -c conda-forge pymatgen
conda install -c psi4 -c conda-forge psi4
python calc_SP.py (PCM cavity scaling set to 1.2 by default)
Total Energy = -228.6691155252857186
G16 ref value (PCM Cavity scaling = 1.1)
SCF Done: E(RPBE-PBE) = -228.676514333
G16 ref value (PCM Cavity scaling = 1.2)
SCF Done: E(RPBE-PBE) = -228.668943875