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Epifanovsky, Evgeny;
Gilbert, Andrew T. B.;
Feng, Xintian;
Lee, Joonho;
Mao, Yuezhi;
Mardirossian, Narbe;
Pokhilko, Pavel;
White, Alec F.;
Coons, Marc P.;
Dempwolff, Adrian L.;
Gan, Zhengting;
Hait, Diptarka;
Horn, Paul R.;
Jacobson, Leif D.;
Kaliman, Ilya;
Kussmann, Jörg;
Lange, Adrian W.;
Lao, Ka Un;
Levine, Daniel S.;
Liu, Jie;
McKenzie, Simon C.;
Morrison, Adrian F.;
Nanda, Kaushik D.;
Plasser, Felix;
[...]
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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- Medientyp: E-Artikel
- Titel: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
- Beteiligte: Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; Gan, Zhengting; Hait, Diptarka; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Kussmann, Jörg; Lange, Adrian W.; Lao, Ka Un; Levine, Daniel S.; Liu, Jie; McKenzie, Simon C.; Morrison, Adrian F.; Nanda, Kaushik D.; Plasser, Felix; [...]
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Erschienen:
AIP Publishing, 2021
- Erschienen in: The Journal of Chemical Physics, 155 (2021) 8
- Sprache: Englisch
- DOI: 10.1063/5.0055522
- ISSN: 0021-9606; 1089-7690
- Entstehung:
- Anmerkungen:
- Beschreibung: 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.