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    <id>486</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>1992-01-24</completedDate>
    <publishedDate>1992-01-24</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packeges - A Comparison -.</title>
    <abstract language="eng">Two commercially available molecular electronic structure software packages GAUSSIAN90 and GAMESS-UK are compared. Basis for this comparison is a benchmark suite which is designed to highlight the typical range of calculations commonly performed by the ab initio computational chemist.</abstract>
    <identifier type="serial">TR-92-01</identifier>
    <identifier type="opus3-id">486</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-4867</identifier>
    <author>Klaus Schöffel</author>
    <series>
      <title>ZIB-Report</title>
      <number>TR-92-01</number>
    </series>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/486/TR-92-01.pdf</file>
  </doc>
  <doc>
    <id>487</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>1992-03-11</completedDate>
    <publishedDate>1992-03-11</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Computational Chemistry Software at ZIB.</title>
    <abstract language="eng">The following report intends to provide a survey over the computational chemistry molecular structure software installed on the supercomputers CRAY X-MP/216 and CRAY Y-MP2E/164 at ZIB. It shows what kind of problems can be tackled with the existing chemistry software, which covers a wide range of ab initio, semiempirical, molecular mechanics, and dynamics applications.</abstract>
    <identifier type="serial">TR-92-02</identifier>
    <identifier type="opus3-id">487</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-4879</identifier>
    <author>Klaus Schöffel</author>
    <series>
      <title>ZIB-Report</title>
      <number>TR-92-02</number>
    </series>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/487/TR-92-02.pdf</file>
  </doc>
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