Artikel ; Online: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
The Journal of chemical physics
2021 Band 155, Heft 8, Seite(n) 84801
Abstract: 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 ... ...
| Abstract | 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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| Sprache | Englisch | |||||
| Erscheinungsdatum | 2021-10-07 | |||||
| Erscheinungsland | United States | |||||
| Dokumenttyp | Journal Article | |||||
| ZDB-ID | 3113-6 | |||||
| ISSN | 1089-7690 ; 0021-9606 | |||||
| ISSN (online) | 1089-7690 | |||||
| ISSN | 0021-9606 | |||||
| DOI | 10.1063/5.0055522 | |||||
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| Datenquelle | MEDical Literature Analysis and Retrieval System OnLINE |
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