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

<package>
  <name help="name of dft package">orca</name>
  <executable help="executable command for package">/opt/orca-4.0.1/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">OPTIONFILES/def2-TZVP.xml</basisset>
  <auxbasisset help="auxiliary to use, Delete if you do not want to use RI approximation"></auxbasisset>
  <options help="additional options that should be written to input file">
! DFT PBE NoFinalGrid

%scf
  TolE  1e-2
  ConvCheckMode 1
  Guess MORead
  MOInp "dimer.gbw"
end 
%output
Print [P_Mayer] 0
Print [P_Mulliken] 0
Print [P_Loewdin] 0
end
  </options>
  <cleanup help="files to delete identified by fileending"></cleanup>
  </package>