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

preprint
submitted on 29.07.2019 and posted on 30.07.2019 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.

Funding

GRK 1986:  Complex Scenarios of Light-Control

Deutsche Forschungsgemeinschaft

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History

Email Address of Submitting Author

maximilian.scheurer@iwr.uni-heidelberg.de

Institution

Heidelberg University

Country

Germany

ORCID For Submitting Author

0000-0003-0592-3464

Declaration of Conflict of Interest

No conflict of interest.

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in Journal of Chemical Theory and Computation

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