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

preprint
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.

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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