cppe_examples

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

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)