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

Autor: 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 3rd; 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 3rd; 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.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184108.