Psi4 1.4: Open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the...

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Podrobná bibliografia

Vydané v:	The Journal of chemical physics Ročník 152; číslo 18; s. 184108
Hlavní autori:	Smith, Daniel G A, Burns, Lori A, Simmonett, Andrew C, Parrish, Robert M, Schieber, Matthew C, Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M, Lehtola, Susi, Misiewicz, Jonathon P, Scheurer, Maximilian, Shaw, Robert A, Schriber, Jeffrey B, Xie, Yi, Glick, Zachary L, Sirianni, Dominic A, O'Brien, Joseph Senan, Waldrop, Jonathan M, Kumar, Ashutosh, Hohenstein, Edward G, Pritchard, Benjamin P, Brooks, Bernard R, Schaefer, 3rd, Henry F, Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, 3rd, A Eugene, Bozkaya, Uğur, King, Rollin A, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 14.05.2020
ISSN:	1089-7690, 1089-7690
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