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nwchem.xml @debian/1.6-1raw · history · blame

  <name help="name of dft package">nwchem</name>
  <executable help="executable command for package">nwchem</executable>
  <scratch help="directory to use for temp files of package">/tmp/nwchem</scratch>
  <charge help="charge of system">0</charge>
  <spin help="multiplicity of qm configuration">1</spin>
  <memory help="maximum memory code should use"></memory>
  <basisset  help="basiset to use"> cc-pVTZ</basisset>
  <auxbasisset help="auxiliary to use, Delete if you do not want to use RI approximation">aux-cc-pVTZ</auxbasisset>
  <ecp help="Pseudo potential to use, Delete if you do not want to use ecps">ecp</ecp>
  <options help="additional options that should be written to input file">
xc pbe0

task dft
  <cleanup help="files to delete identified by fileending"></cleanup>