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- W3200202493 abstract "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." @default.
- W3200202493 created "2021-09-27" @default.
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- W3200202493 date "2019-07-30" @default.
- W3200202493 modified "2023-09-26" @default.
- W3200202493 title "CPPE: An Open-Source C++ and Python Library for Polarizable Embedding" @default.
- W3200202493 doi "https://doi.org/10.26434/chemrxiv.8949101.v1" @default.
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