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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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Bibliographic Details
Main Authors: Epifanovsky, Evgeny (Author) , Dempwolff, Adrian (Author) , Plasser, Felix (Author) , Rehn, Dirk R. (Author) , Herbst, Michael F. (Author) , Krauter, Caroline M. (Author) , Lefrancois, Daniel (Author) , Mewes, Jan-Michael (Author) , Mewes, Stefanie (Author) , Scheurer, Maximilian (Author) , Wenzel, Jan (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 23 August 2021
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]
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Summary: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.
Item Description:Gesehen am 19.11.2021
Physical Description:Online Resource
ISSN:1089-7690
DOI:10.1063/5.0055522

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