Polarizable Embedding (PE) example calculations employing the CPPE library in various host programs:
- PySCF: CAM-B3LYP/6-31G*, ADC(2)/cc-pVDZ using
adcc - Psi4: EOM-CC2/6-31G*
- Q-Chem: ADC(2)/6-31G*
Chromophore: nile red
- vacuum: optimized structure
- water: PE with water environment (parameters:
nilered_in_water.pot) - BLG: PE with beta-lactoglobuling (BLG) environment (parameters:
nilered_in_blg_1000WAT.pot)