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

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.

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Affiliated Institutions

• University of California, Berkeley US
• Loughborough University GB
• Florida State University US
• Donostia International Physics Center ES
• University of Utah US
• Lawrence Berkeley National Laboratory US
• Kent State University US
• University of Cambridge GB
• California Institute of Technology US
• University of Luxembourg LU
• Graz University of Technology AT
• University of Geneva CH
• Virginia Tech US
• Australian National University AU
• National Taiwan University TW
• Hefei National Center for Physical Sciences at Nanoscale CN
• Institute of Chemistry, Academia Sinica TW
• University of Pennsylvania US
• Boston University US
• Ludwig-Maximilians-Universität München DE
• University of Nottingham GB
• University of Science and Technology of China CN
• University of Pittsburgh US
• Gonzaga University US
• Q Chem (United States) US
• Massachusetts Institute of Technology US
• Technical University of Denmark DK
• University of Michigan US
• The Ohio State University US
• University of Helsinki FI
• Digital Wave (United States) US
• University of Southern California US
• Xiamen University CN
• The University of Sydney AU
• Purdue University West Lafayette US
• Korea Advanced Institute of Science and Technology KR
• Heidelberg University DE
• The University of Texas Rio Grande Valley US
• University of Notre Dame US

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