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

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Most cited references 169

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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Peter R. Taylor, Per Si≐gbahn, Björn O. Roos (1980)

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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

Ernest R Davidson (1975)

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

Rodney Bartlett, John Stanton (1993)

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Daniel G. A. Smith: (View ORCID Profile)

Lori A. Burns: (View ORCID Profile)

Andrew C. Simmonett: (View ORCID Profile)

Robert M. Parrish: (View ORCID Profile)

Raimondas Galvelis: (View ORCID Profile)

Peter Kraus: (View ORCID Profile)

Holger Kruse: (View ORCID Profile)

Roberto Di Remigio: (View ORCID Profile)

Asem Alenaizan: (View ORCID Profile)

Andrew M. James: (View ORCID Profile)

Susi Lehtola: (View ORCID Profile)

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Journal

Title: The Journal of Chemical Physics

Abbreviated Title: J. Chem. Phys.

Publisher: AIP Publishing

ISSN (Print): 0021-9606

ISSN (Electronic): 1089-7690

Publication date Created: May 14 2020

Publication date (Print): May 14 2020

Volume: 152

Issue: 18

Page: 184108

Affiliations

[1 ]Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA

[2 ]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

[3 ]National Institutes of Health – National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA

[4 ]Acellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain

[5 ]School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia

[6 ]Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic

[7 ]Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway

[8 ]Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA

[9 ]Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland

[10 ]Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA

[11 ]Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany

[12 ]ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia

[13 ]Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA

[14 ]SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA

[15 ]Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA

[16 ]Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA

[17 ]Department of Chemistry, Hacettepe University, Ankara 06800, Turkey

[18 ]Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA

[19 ]Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA

Article

DOI: 10.1063/5.0006002

PubMed ID: 32414239

SO-VID: e8da5115-f146-4577-819b-dea06ca259df

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

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Most cited references 169

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

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Article

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Cited by 170

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