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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Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation Jg. 13; H. 7; S. 3185
Hauptverfasser:	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
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 11.07.2017
ISSN:	1549-9626, 1549-9626
Online-Zugang:	Weitere Angaben
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