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

“Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package” (2021), by Evgeny Epifanovsky et al. Physics and Astronomy research paper. Original abstract below, unchanged. A free PDF is available.

- Authors: Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff et al.
- Published: August 23, 2021
- Field: Physics and Astronomy
- DOI: https://doi.org/10.1063/5.0055522
- Free PDF: https://escholarship.org/uc/item/8104w62b

## 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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