CPPE

CPPE implements the polarizable embedding (PE) model for quantum chemical calculations to account for environmental polarization effects in molecular simulations.

Key Features:

• Polarizable Embedding Implementation: Provides computational routines for applying the polarizable embedding model in quantum chemical calculations.
• Integration with Quantum Chemistry Programs: Interfaces with quantum chemistry software packages including Q-Chem, Psi4, and PySCF.
• Multi-Language Architecture: Implements core functionality in C++ with a Python interface for scripting and computational workflow integration.
• Modular Library Design: Uses a modular architecture that allows incorporation of polarizable embedding calculations into external quantum chemistry software.

Scientific Applications:

• Computational Spectroscopy: Models environmental polarization effects in spectroscopic simulations.
• Quantum Chemical Calculations: Supports ground-state self-consistent field (SCF) and post-SCF calculations with polarizable embedding environments.
• Molecular Environment Modeling: Simulates molecular systems embedded in polarizable environments using classical polarization models.

Methodology:

CPPE applies the polarizable embedding model by incorporating a classical representation of the environment into quantum mechanical calculations to account for polarization effects during SCF and post-SCF computations.