CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

• DOI: 10.1021/acs.jctc.9b00758
• Publication Date: 2019-10-03T17:38:16Z
• Authors: Maximilian Scheurer; Peter Reinholdt; Erik Rosendahl Kj...; Jógvan Magnus Hau...; Andreas Dreuw; Jacob Kongsted
• Keywords: Python; Interface (matter); Application programming interface

We present a modular open-source library for polarizable embedding (PE) named CPPE. The is implemented in C++, and it additionally provides Python interface rapid prototyping experimentation high-level scripting language. Our integrates seamlessly with existing quantum chemical program packages through an intuitive minimal interface. Until now, CPPE has been interfaced to three packages, Q-Chem, Psi4, PySCF. Furthermore, we show action using all computational spectroscopy application. With CPPE, host interfaces only require minor programming effort, paving the way new combined methodologies broader availability of PE model.