Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Article
Epifanovsky, Evgeny, Gilbert, Andrew TB, Feng, Xintian et al. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
. JOURNAL OF CHEMICAL PHYSICS, 155(8), 084801. 10.1063/5.0055522
Epifanovsky, Evgeny, Gilbert, Andrew TB, Feng, Xintian et al. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
. JOURNAL OF CHEMICAL PHYSICS, 155(8), 084801. 10.1063/5.0055522
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.
