<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>