CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
File(s) with restricted access are under embargo until 2020-10-02
AuthorScheurer, Maximilian; Reinholdt, Peter; Kjellgren, Erik Rosendahl; Olsen, Jógvan Magnus Haugaard; Dreuw, Andreas; Kongsted, Jacob
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.
Source at https://doi.org/10.1021/acs.jctc.9b00758.