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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| Vydané v: | Journal of chemical theory and computation Ročník 13; číslo 7; s. 3185 |
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| Hlavní autori: | , , , , , , , , , , , , , , , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
11.07.2017
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| ISSN: | 1549-9626, 1549-9626 |
| On-line prístup: | Zistit podrobnosti o prístupe |
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| Abstract | 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-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements. |
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| AbstractList | 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-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements. 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-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.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-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements. |
| Author | McAlexander, Harley R Sherrill, C David Burns, Lori A Pritchard, Benjamin P Kumar, Ashutosh Saitow, Masaaki Verma, Prakash Schaefer, 3rd, Henry F Simmonett, Andrew C Turney, Justin M Valeev, Edward F Smith, Daniel G A Wang, Xiao Crawford, T Daniel Bozkaya, Uğur Richard, Ryan M Patkowski, Konrad James, Andrew M DePrince, 3rd, A Eugene Evangelista, Francesco A King, Rollin A Sokolov, Alexander Yu Parrish, Robert M Di Remigio, Roberto Gonthier, Jérôme F Hohenstein, Edward G |
| Author_xml | – sequence: 1 givenname: Robert M surname: Parrish fullname: Parrish, Robert M organization: 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, United States – sequence: 2 givenname: Lori A orcidid: 0000-0003-2852-5864 surname: Burns fullname: Burns, Lori A organization: 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, United States – sequence: 3 givenname: Daniel G A surname: Smith fullname: Smith, Daniel G A organization: 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, United States – sequence: 4 givenname: Andrew C orcidid: 0000-0002-5921-9272 surname: Simmonett fullname: Simmonett, Andrew C organization: National Institutes of Health , National Heart, Lung and Blood Institute, Laboratory of Computational Biology, 5635 Fishers Lane, T-900 Suite, Rockville, Maryland 20852, United States – sequence: 5 givenname: A Eugene surname: DePrince, 3rd fullname: DePrince, 3rd, A Eugene organization: Department of Chemistry and Biochemistry, Florida State University , Tallahassee, Florida 32306-4390, United States – sequence: 6 givenname: Edward G orcidid: 0000-0002-2119-2959 surname: Hohenstein fullname: Hohenstein, Edward G organization: Department of Chemistry and Biochemistry, The City College of New York , New York, New York 10031, United States – sequence: 7 givenname: Uğur surname: Bozkaya fullname: Bozkaya, Uğur organization: Department of Chemistry, Hacettepe University , Ankara 06800, Turkey – sequence: 8 givenname: Alexander Yu surname: Sokolov fullname: Sokolov, Alexander Yu organization: Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125, United States – sequence: 9 givenname: Roberto orcidid: 0000-0002-5452-9239 surname: Di Remigio fullname: Di Remigio, Roberto organization: Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway , N-9037 Tromsø, Norway – sequence: 10 givenname: Ryan M surname: Richard fullname: Richard, Ryan M organization: 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, United States – sequence: 11 givenname: Jérôme F surname: Gonthier fullname: Gonthier, Jérôme F organization: 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, United States – sequence: 12 givenname: Andrew M surname: James fullname: James, Andrew M organization: Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States – sequence: 13 givenname: Harley R surname: McAlexander fullname: McAlexander, Harley R organization: Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States – sequence: 14 givenname: Ashutosh surname: Kumar fullname: Kumar, Ashutosh organization: Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States – sequence: 15 givenname: Masaaki surname: Saitow fullname: Saitow, Masaaki organization: Department of Chemistry and Research Center for Smart Molecules, Rikkyo University , 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan – sequence: 16 givenname: Xiao surname: Wang fullname: Wang, Xiao organization: Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States – sequence: 17 givenname: Benjamin P surname: Pritchard fullname: Pritchard, Benjamin P organization: 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, United States – sequence: 18 givenname: Prakash surname: Verma fullname: Verma, Prakash organization: Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States – sequence: 19 givenname: Henry F orcidid: 0000-0003-0252-2083 surname: Schaefer, 3rd fullname: Schaefer, 3rd, Henry F organization: Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States – sequence: 20 givenname: Konrad surname: Patkowski fullname: Patkowski, Konrad organization: Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849, United States – sequence: 21 givenname: Rollin A orcidid: 0000-0002-1173-4187 surname: King fullname: King, Rollin A organization: Department of Chemistry, Bethel University , St. Paul, Minnesota 55112, United States – sequence: 22 givenname: Edward F orcidid: 0000-0001-9923-6256 surname: Valeev fullname: Valeev, Edward F organization: Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States – sequence: 23 givenname: Francesco A surname: Evangelista fullname: Evangelista, Francesco A organization: Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States – sequence: 24 givenname: Justin M surname: Turney fullname: Turney, Justin M organization: Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States – sequence: 25 givenname: T Daniel orcidid: 0000-0002-7961-7016 surname: Crawford fullname: Crawford, T Daniel organization: Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States – sequence: 26 givenname: C David orcidid: 0000-0002-5570-7666 surname: Sherrill fullname: Sherrill, C David organization: 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, United States |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/28489372$$D View this record in MEDLINE/PubMed |
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