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

Maximilian Scheurer*, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

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Abstrakt

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.

OriginalsprogEngelsk
TidsskriftJournal of Chemical Theory and Computation
Vol/bind15
Udgave nummer11
Sider (fra-til)6154-6163
Antal sider10
ISSN1549-9618
DOI
StatusUdgivet - 12. nov. 2019

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