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Psi4 1.4: Open-source software for high-throughput quantum chemistry.
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, Henry F; Sokolov, Alexander Yu; Patkowski, Konrad; DePrince, A Eugene; Bozkaya, Ugur; King, Rollin A; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David.
Afiliação
  • Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
  • Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA.
  • Parrish RM; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Schieber MC; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Galvelis R; Acellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain.
  • Kraus P; School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia.
  • Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
  • Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • James AM; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.
  • Lehtola S; Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland.
  • Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany.
  • Shaw RA; ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia.
  • Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Xie Y; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • O'Brien JS; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Waldrop JM; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA.
  • Kumar A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.
  • Hohenstein EG; SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA.
  • Pritchard BP; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
  • Brooks BR; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA.
  • Schaefer HF; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Sokolov AY; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Patkowski K; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA.
  • DePrince AE; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.
  • Bozkaya U; Department of Chemistry, Hacettepe University, Ankara 06800, Turkey.
  • King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA.
  • Evangelista FA; Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
  • Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Crawford TD; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
  • Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
J Chem Phys ; 152(18): 184108, 2020 May 14.
Article em En | MEDLINE | ID: mdl-32414239
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Estados Unidos
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Estados Unidos