Software for the frontiers of quantum chemistry: an overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallma...
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| Main Authors: | , , , , , , , , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
23 August 2021
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| In: |
The journal of chemical physics
Year: 2021, Volume: 155, Issue: 8, Pages: 1-60 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0055522 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0055522 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0055522 
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| Author Notes: | Evgeny Epifanovsky, Adrian Dempwolff, Dirk R. Rehn, Maximilian Scheurer, Andreas Dreuw [und viele weitere] |
MARC
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| 520 | |a This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design. | ||
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