Details

Autor(en) / Beteiligte

• Epifanovsky, Evgeny
• Gilbert, Andrew T. B.
• Feng, Xintian
• Mardirossian, Narbe
• White, Alec F.
• Coons, Marc P.
• Gan, Zhengting
• Kaliman, Ilya
• Kussmann, Jörg
• Lange, Adrian W.
• Levine, Daniel S.
• Plasser, Felix
• You, Zhi-Qiang
• Alguire, Ethan
• Andersen, Josefine H.
• Athavale, Vishikh
• Barton, Dennis
• Begam, Khadiza
• Behn, Andrew
• Carreras, Abel
• Chakraborty, Romit
• Chien, Alan D.
• Cofer-Shabica, Vale
• Dasgupta, Saswata
• de Wergifosse, Marc
• Diedenhofen, Michael
• Do, Hainam
• Fatehi, Shervin
• Goldey, Matthew
• Gulania, Sahil
• Gunina, Anastasia O.
• Jász, Ádám
• Kaduk, Benjamin
• Khistyaev, Kirill
• Klunzinger, Phil
• Koczor-Benda, Zsuzsanna
• Koh, Joong Hoon
• Kowalczyk, Tim
• Kue, Karl
• Kunitsa, Alexander
• Lefrancois, Daniel
• Lehtola, Susi
• Li, Yi-Pei
• Lin, Hung-Hsuan
• Liu, Fenglai
• Liu, Kuan-Yu
• Loipersberger, Matthias
• Manohar, Prashant
• Markovich, Thomas
• Maurer, Simon A.
• McLaughlin, Peter F.
• Menger, Maximilian F. S. J.
• Mewes, Stefanie A.
• Mullinax, J. Wayne
• Paul, Suranjan K.
• Pavošević, Fabijan
• Proynov, Emil I.
• Rask, Alan E.
• Richard, Ryan M.
• Rob, Fazle
• Scheele, Tarek
• Schneider, Matthias
• Sergueev, Nickolai
• Sharada, Shaama M.
• Skomorowski, Wojciech
• Stein, Christopher J.
• Tao, Zhen
• Tornai, Gábor J.
• Tsuchimochi, Takashi
• Veccham, Srimukh Prasad
• Wenzel, Jan
• Witte, Jon
• Yeganeh, Sina
• Zech, Alexander
• Zhang, Xing
• Zhang, Yu
• Coriani, Sonia
• DePrince, A. Eugene
• Dreuw, Andreas
• Furlani, Thomas R.
• Jagau, Thomas-C.
• Jung, Yousung
• Klamt, Andreas
• Lambrecht, Daniel S.
• McCurdy, C. William
• Neaton, Jeffrey B.
• Ochsenfeld, Christian
• Parkhill, John A.
• Peverati, Roberto
• Shao, Yihan
• Slipchenko, Lyudmila V.
• Steele, Ryan P.
• Thom, Alex J. W.
• Van Voorhis, Troy
• Wesolowski, Tomasz A.
• Whaley, K. Birgitta
• Zimmerman, Paul M.
• Head-Gordon, Martin
• Herbert, John M.
• Krylov, Anna I.

Titel

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Ist Teil von

• The Journal of chemical physics, 2021-08, Vol.155 (8), p.084801-084801

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2021

Link zum Volltext

Quelle

American Institute of Physics (AIP) Journals

Beschreibungen/Notizen

• 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.