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

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

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 hallma...

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Bibliographic Details
Main Authors: Epifanovsky, E, Gilbert, ATB, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, AF, Coons, MP, Dempwolff, AL, Gan, Z, Hait, D, Horn, PR, Jacobson, LD, Kaliman, I, Kussmann, J, Lange, AW, Lao, KU, Levine, DS, Liu, J, McKenzie, SC, Morrison, AF, Nanda, KD, Plasser, F, Rehn, DR, Vidal, ML, You, Z-Q, Zhu, Y, Alam, B, Albrecht, BJ, Aldossary, A, Alguire, E, Andersen, JH, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, YA, Berquist, EJ, Burton, HGA, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, AD, Closser, KD, Cofer-Shabica, V, Dasgupta, S, de Wergifosse, M, Deng, J, Et al.
Format: Journal article
Language:English
Published: American Institute of Physics 2021

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