Scientific article
OA Policy
English

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

Published inThe Journal of chemical physics, vol. 155, no. 8, p. 1-59; 084801
Publication date2021-08-28
First online date2021-08-23
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.

Funding
  • Foundation for the National Institutes of Health [R44GM128480]
  • U.S. Department of Defense [W911NF-19-C0048]
  • U.S. Department of Energy [DE-SC0011297]
  • NIGMS NIH HHS [U01 GM121667]
Citation (ISO format)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. In: The Journal of chemical physics, 2021, vol. 155, n° 8, p. 1–59. doi: 10.1063/5.0055522
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Journal ISSN0021-9606
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