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Software for the fr...
Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package
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- Epifanovsky, Evgeny (författare)
- Q Chem Inc, 6601 Owens Dr,Suite 105, Pleasanton, CA 94588 USA.
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- Hodecker, Manuel (författare)
- KTH,Teoretisk kemi och biologi,Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.;KTH Royal Inst Technol, Dept Theoret Chem & Biol, Malvinas Vag 10, S-10691 Stockholm, Sweden.
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- Krylov, Anna, I (författare)
- Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA.
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Q Chem Inc, 6601 Owens Dr,Suite 105, Pleasanton, CA 94588 USA Teoretisk kemi och biologi (creator_code:org_t)
- AMER INST PHYSICS, 2021
- 2021
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AMER INST PHYSICS. - 0021-9606 .- 1089-7690. ; 155:8
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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