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debian/1.6.1-1

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<package>
  <name help="name of dft package">orca</name>
  <executable help="executable command for package">/opt/orca/orca</executable>
  <scratch help="directory to use for temp files of package">temp</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">ubecppol</basisset>
<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">
! DFT  B3LYP TightSCF 
  </options >
  <cleanup help="files to delete identified by fileending"></cleanup>
  </package>