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<package>
  <name>nwchem</name>
  <executable>nwchem</executable>
  <checkpoint></checkpoint>
  <scratch>/tmp/nwchem</scratch>
  <charge>0</charge>
  <spin>1</spin>
  <threads>1</threads>
  <memory></memory>
  <basisset>cc-pVTZ</basisset>
  <auxbasisset>cc-pVTZ</auxbasisset>
  <ecp>ecp</ecp>
  <writebasisset>true</writebasisset>
  <writepseudopotentials>false</writepseudopotentials>
  <outputVxc>0</outputVxc>
  <options>
dft
xc pbe0
direct
end

task dft
</options>
  <cleanup></cleanup>
</package>