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