These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
3 files

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

submitted on 29.07.2019, 11:07 and posted on 30.07.2019, 14:59 by Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
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.


GRK 1986:  Complex Scenarios of Light-Control

Deutsche Forschungsgemeinschaft

Find out more...


Email Address of Submitting Author


Heidelberg University



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest.


Read the published paper

in Journal of Chemical Theory and Computation

Logo branding