CPPE: an open-source C++ and Python library for Polarizable Embedding
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...
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| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
October 3, 2019
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| In: |
Journal of chemical theory and computation
Year: 2019, Jahrgang: 15, Heft: 11, Pages: 6154-6163 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.9b00758 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1021/acs.jctc.9b00758
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| Verfasserangaben: | Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted |
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| 520 | |a 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. | ||
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