Authors
Evgeny Epifanovsky, Andrew TB 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 D Nanda, Felix Plasser, Dirk R Rehn, Marta L Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A Bernard, Eric J Berquist, Hugh GA Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D Chien, Kristina D Closser, 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 Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E González-Espinoza, Sahil Gulania, Anastasia O Gunina, Magnus WD Hanson-Heine, Phillip HP Harbach, Andreas Hauser, Michael F Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C Holden, Shannon 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, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V Lawler, Daniel Lefrancois, Susi Lehtola, Run R Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F Manzer, Shan-Ping Mao, Aleksandr V Marenich, Thomas Markovich, Stephen Mason, Simon A Maurer, Peter F McLaughlin, Maximilian FSJ Menger, Jan-Michael Mewes, Stefanie A Mewes, Pierpaolo Morgante, J Wayne Mullinax, Katherine J Oosterbaan, Garrette Paran, Alexander C Paul, Suranjan K Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E Rask, Adam Rettig, Ryan M Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M Sharada, Wojciech Skomorowski, David W Small, Christopher J Stein, Yu-Chuan Su
Publication date
2021/8/28
Source
The Journal of chemical physics
Volume
155
Issue
8
Publisher
AIP Publishing
Description
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 …
Total citations
Scholar articles
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao… - The Journal of chemical physics, 2021