1 Ocak 2017 Dergi makalesi Açık Erişim

Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.; Simmonett, Andrew C.; DePrince, A. Eugene, III; Hohenstein, Edward G.; Bozkaya, Ugur; Sokolov, Alexander Yu.; Di Remigio, Roberto; Richard, Ryan M.; Gonthier, Jerome F.; James, Andrew M.; McAlexander, Harley R.; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P.; Prakash, Verma; Schaefer, Henry F., III; Patkowski, Konrad; Patkowski, Konrad

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    <creator>
      <creatorName>Parrish, Robert M.</creatorName>
      <givenName>Robert M.</givenName>
      <familyName>Parrish</familyName>
      <affiliation>Georgia Inst Technol, Sch Computat Sci &amp; Engn, Sch Chem &amp; Biochem, Ctr Computat Mol Sci &amp; Technol, Atlanta, GA 30332 USA</affiliation>
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      <creatorName>Burns, Lori A.</creatorName>
      <givenName>Lori A.</givenName>
      <familyName>Burns</familyName>
      <affiliation>Georgia Inst Technol, Sch Computat Sci &amp; Engn, Sch Chem &amp; Biochem, Ctr Computat Mol Sci &amp; Technol, Atlanta, GA 30332 USA</affiliation>
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    <creator>
      <creatorName>Smith, Daniel G. A.</creatorName>
      <givenName>Daniel G. A.</givenName>
      <familyName>Smith</familyName>
      <affiliation>Georgia Inst Technol, Sch Computat Sci &amp; Engn, Sch Chem &amp; Biochem, Ctr Computat Mol Sci &amp; Technol, Atlanta, GA 30332 USA</affiliation>
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    <creator>
      <creatorName>Simmonett, Andrew C.</creatorName>
      <givenName>Andrew C.</givenName>
      <familyName>Simmonett</familyName>
      <affiliation>NHLBI, NIH, Lab Computat Biol, 5635 Fishers Lane,T-900 Suite, Rockville, MD 20852 USA</affiliation>
    </creator>
    <creator>
      <creatorName>DePrince, A. Eugene, III</creatorName>
      <affiliation>Florida State Univ, Dept Chem &amp; Biochem, Tallahassee, FL 32306 USA</affiliation>
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    <creator>
      <creatorName>Hohenstein, Edward G.</creatorName>
      <givenName>Edward G.</givenName>
      <familyName>Hohenstein</familyName>
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      <creatorName>Bozkaya, Ugur</creatorName>
      <givenName>Ugur</givenName>
      <familyName>Bozkaya</familyName>
      <affiliation>Hacettepe Univ, Dept Chem, TR-06800 Ankara, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Sokolov, Alexander Yu.</creatorName>
      <givenName>Alexander Yu.</givenName>
      <familyName>Sokolov</familyName>
      <affiliation>CALTECH, Div Chem &amp; Chem Engn, Pasadena, CA 91125 USA</affiliation>
    </creator>
    <creator>
      <creatorName>Di Remigio, Roberto</creatorName>
      <givenName>Roberto</givenName>
      <familyName>Di Remigio</familyName>
      <affiliation>UiT, Ctr Theoret &amp; Computat Chem, Dept Chem, N-9037 Tromso, Norway</affiliation>
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    <creator>
      <creatorName>Richard, Ryan M.</creatorName>
      <givenName>Ryan M.</givenName>
      <familyName>Richard</familyName>
      <affiliation>Georgia Inst Technol, Sch Computat Sci &amp; Engn, Sch Chem &amp; Biochem, Ctr Computat Mol Sci &amp; Technol, Atlanta, GA 30332 USA</affiliation>
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    <creator>
      <creatorName>Gonthier, Jerome F.</creatorName>
      <givenName>Jerome F.</givenName>
      <familyName>Gonthier</familyName>
      <affiliation>Georgia Inst Technol, Sch Computat Sci &amp; Engn, Sch Chem &amp; Biochem, Ctr Computat Mol Sci &amp; Technol, Atlanta, GA 30332 USA</affiliation>
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    <creator>
      <creatorName>James, Andrew M.</creatorName>
      <givenName>Andrew M.</givenName>
      <familyName>James</familyName>
      <affiliation>Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA</affiliation>
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      <creatorName>McAlexander, Harley R.</creatorName>
      <givenName>Harley R.</givenName>
      <familyName>McAlexander</familyName>
      <affiliation>Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA</affiliation>
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    <creator>
      <creatorName>Kumar, Ashutosh</creatorName>
      <givenName>Ashutosh</givenName>
      <familyName>Kumar</familyName>
      <affiliation>Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA</affiliation>
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    <creator>
      <creatorName>Saitow, Masaaki</creatorName>
      <givenName>Masaaki</givenName>
      <familyName>Saitow</familyName>
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    <creator>
      <creatorName>Wang, Xiao</creatorName>
      <givenName>Xiao</givenName>
      <familyName>Wang</familyName>
      <affiliation>Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA</affiliation>
    </creator>
    <creator>
      <creatorName>Pritchard, Benjamin P.</creatorName>
      <givenName>Benjamin P.</givenName>
      <familyName>Pritchard</familyName>
      <affiliation>Georgia Inst Technol, Sch Computat Sci &amp; Engn, Sch Chem &amp; Biochem, Ctr Computat Mol Sci &amp; Technol, Atlanta, GA 30332 USA</affiliation>
    </creator>
    <creator>
      <creatorName>Prakash, Verma</creatorName>
      <givenName>Verma</givenName>
      <familyName>Prakash</familyName>
      <affiliation>Emory Univ, Dept Chem, 1515 Pierce Dr, Atlanta, GA 30322 USA</affiliation>
    </creator>
    <creator>
      <creatorName>Schaefer, Henry F., III</creatorName>
      <affiliation>Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA</affiliation>
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    <creator>
      <creatorName>Patkowski, Konrad</creatorName>
      <givenName>Konrad</givenName>
      <familyName>Patkowski</familyName>
      <affiliation>Auburn Univ, Dept Chem &amp; Biochem, Auburn, AL 36849 USA</affiliation>
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    <creator>
      <creatorName>Patkowski, Konrad</creatorName>
      <givenName>Konrad</givenName>
      <familyName>Patkowski</familyName>
      <affiliation>Auburn Univ, Dept Chem &amp; Biochem, Auburn, AL 36849 USA</affiliation>
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  <titles>
    <title>Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, And Interoperability</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2017</publicationYear>
  <dates>
    <date dateType="Issued">2017-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/45127</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1021/acs.jctc.7b00174</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="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 PRI-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.</description>
  </descriptions>
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