TY - JOUR
T1 - Software for the frontiers of quantum chemistry
T2 - An overview of developments in the Q-Chem 5 package
AU - Q-Chem Collaboration
AU - Epifanovsky, Evgeny
AU - Gilbert, Andrew T. B.
AU - Feng, Xintian
AU - Lee, Joonho
AU - Mao, Yuezhi
AU - Mardirossian, Narbe
AU - Pokhilko, Pavel
AU - White, Alec F.
AU - Coons, Marc P.
AU - Dempwolff, Adrian L.
AU - Gan, Zhengting
AU - Hait, Diptarka
AU - Horn, Paul R.
AU - Jacobson, Leif D.
AU - Kaliman, Ilya
AU - Kussmann, Jorg
AU - Lange, Adrian W.
AU - Lao, Ka Un
AU - Levine, Daniel S.
AU - Liu, Jie
AU - McKenzie, Simon C.
AU - Morrison, Adrian F.
AU - Nanda, Kaushik D.
AU - Plasser, Felix
AU - Rehn, Dirk R.
AU - Vidal, Marta L.
AU - You, Zhi-Qiang
AU - Zhu, Ying
AU - Alam, Bushra
AU - Albrecht, Benjamin J.
AU - Aldossary, Abdulrahman
AU - Alguire, Ethan
AU - Andersen, Josefine H.
AU - Athavale, Vishikh
AU - Barton, Dennis
AU - Begam, Khadiza
AU - Behn, Andrew
AU - Bellonzi, Nicole
AU - Bernard, Yves A.
AU - Berquist, Eric J.
AU - Burton, Hugh G. A.
AU - Carreras, Abel
AU - Carter-Fenk, Kevin
AU - Chakraborty, Romit
AU - Chien, Alan D.
AU - Closser, Kristina D.
AU - Cofer-Shabica, Vale
AU - Dasgupta, Saswata
AU - de Wergifosse, Marc
AU - Lehtola, Susi
PY - 2021/8/28
Y1 - 2021/8/28
N2 - 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.
AB - 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.
KW - 116 Chemical sciences
U2 - 10.1063/5.0055522
DO - 10.1063/5.0055522
M3 - Article
SN - 0021-9606
VL - 155
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 8
M1 - 084801
ER -