Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package

Show full item record



Permalink

http://hdl.handle.net/10138/335096

Citation

Q-Chem Collaboration , Epifanovsky , E , Gilbert , A T B & Lehtola , S 2021 , ' Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package ' , Journal of Chemical Physics , vol. 155 , no. 8 , 084801 . https://doi.org/10.1063/5.0055522

Title: Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package
Author: Q-Chem Collaboration; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Lehtola, Susi
Contributor organization: Department of Chemistry
Date: 2021-08-28
Language: eng
Number of pages: 59
Belongs to series: Journal of Chemical Physics
ISSN: 0021-9606
DOI: https://doi.org/10.1063/5.0055522
URI: http://hdl.handle.net/10138/335096
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.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.
Subject: 116 Chemical sciences
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


Files in this item

Total number of downloads: Loading...

Files Size Format View
5.0055522.pdf 14.26Mb PDF View/Open

This item appears in the following Collection(s)

Show full item record