Epifanovsky - 2021 - QChem 5.pdf (14.36 MB)
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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journal contribution
posted on 20.09.2021, 09:10 by E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, P Pokhilko, AF White, MP Coons, AL Dempwolff, Z Gan, D Hait, PR Horn, LD Jacobson, I Kaliman, J Kussmann, AW Lange, KU Lao, DS Levine, J Liu, SC McKenzie, AF Morrison, KD Nanda, Felix PlasserFelix Plasser, DR Rehn, ML Vidal, ZQ You, Y Zhu, B Alam, BJ Albrecht, A Aldossary, E Alguire, JH Andersen, V Athavale, D Barton, K Begam, A Behn, N Bellonzi, YA Bernard, EJ Berquist, HGA Burton, A Carreras, K Carter-Fenk, R Chakraborty, AD Chien, KD Closser, V Cofer-Shabica, S Dasgupta, M De Wergifosse, J Deng, M Diedenhofen, H Do, S Ehlert, PT Fang, S Fatehi, Q Feng, T Friedhoff, J Gayvert, Q Ge, G Gidofalvi, M Goldey, J Gomes, CE González-Espinoza, S Gulania, AO Gunina, MWD Hanson-Heine, PHP Harbach, A Hauser, MF Herbst, M Hernández Vera, M Hodecker, ZC Holden, S Houck, X Huang, K Hui, BC Huynh, M Ivanov, Á Jász, H Ji, H Jiang, B Kaduk, S Kähler, K Khistyaev, J Kim, G Kis, P Klunzinger, Z Koczor-Benda, JH Koh, D Kosenkov, L Koulias, T Kowalczyk, CM Krauter, K Kue, A Kunitsa, T Kus, I Ladjánszki, A Landau, KV Lawler, D Lefrancois, S Lehtola
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.

History

School

  • Science

Department

  • Chemistry

Published in

The Journal of Chemical Physics

Volume

155

Issue

8

Publisher

American Institute of Physics

Version

VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This is an Open Access Article. It is published by the American Institute of Physics under the Creative Commons Attribution 4.0 International Licence (CC BY 4.0). Full details of this licence are available at: https://creativecommons.org/licenses/by/4.0/

Acceptance date

18/06/2021

Publication date

2021-08-23

Copyright date

2021

ISSN

0021-9606

eISSN

1089-7690

Language

en

Depositor

Dr Felix Plasser. Deposit date: 17 September 2021

Article number

084801