<package>
<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">
dft
xc pbe0
direct
end
task dft
</options>
<cleanup help="files to delete identified by fileending"></cleanup>
</package>