NWChem:

scratch_dir /home/scr
permanent_dir /home/sanfa/h2o-NWC
Title "h2o-NWC"

Start h2o-NWC

echo

charge 0

geometry autosym units angstrom
 O     0.00000     0.00000     0.00000
 H     0.922641     0.652406     0.00000
 H     -0.922641     0.652406     0.00000
end

ecce_print /home/sanfa/h2o-NWC/ecce.out

basis "ao basis" cartesian print
  H library "cc-pVDZ"
  O library "cc-pVDZ"
END

dft
  mult 1
  XC b3lyp
  grid fine
  mulliken
end

driver
  default
end

task dft optimize