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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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 13; no. 7; p. 3185
Main Authors:	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
Language:	English
Published:	United States 11.07.2017
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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