Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-se...

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Vydané v:	Journal of chemical theory and computation Ročník 13; číslo 7; s. 3185
Hlavní autori:	Parrish, Robert M, Burns, Lori A, Smith, Daniel G A, Simmonett, Andrew C, DePrince, 3rd, A Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, 3rd, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 11.07.2017
ISSN:	1549-9626, 1549-9626
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