Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Journal
Journal of Chemical Physics
Journal Volume
155
Journal Issue
8
Date Issued
2021
Author(s)
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. © 2021 Author(s).
Other Subjects
Computer graphics; Graphics processing unit; Numerical methods; Program processors; Quantum chemistry; Software packages; Algebraic diagrammatic constructions; Configuration interactions; Core level spectroscopy; Energy decomposition analysis; Exchange-correlation functionals; Multithreaded parallelisms; Nuclear-electronic orbitals; Performance capability; Algebra; article; calculation; decomposition; quantum chemistry; software; spectroscopy
Type
journal article