Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kußmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis L. Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves Bernard, Eric Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, D. Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James R. Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González‐Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson‐Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon E. Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dmytro Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Y. Kue, Alexander A. Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola
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.