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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Q Chem Inc, 6601 Owens Dr,Suite 105, Pleasanton, CA 94588 USA..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. 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..ORCID iD: 0000-0003-4219-0036
Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA..
Number of Authors: 2202021 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 155, no 8, article id 084801Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2021. Vol. 155, no 8, article id 084801
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-300831DOI: 10.1063/5.0055522ISI: 000687352200007PubMedID: 34470363Scopus ID: 2-s2.0-85111906352OAI: oai:DiVA.org:kth-300831DiVA, id: diva2:1598415
Note

QC 20210928

Available from: 2021-09-28 Created: 2021-09-28 Last updated: 2022-06-25Bibliographically approved

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Hodecker, Manuel

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