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

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