CCL: about NWChem error message

["Ismael Ortiz Verano" <ieortizv++bt.unal.edu.co>]

Dear CCL users.

I currently use NWChem for a geometry optimization over a Ruthenium(II) complex. I tried a similar (same keywords in the input file) calculation over ferrocene, and the calculation has a happy end.

Relevant parts of my input file are:

title "Optimización de N3 con DFT MPW1K/LANL2DZ"

scratch_dir /scratch/

geometry units angstroms
          .......

and

basis
    * library lanl2dz_ecp
end

ecp
    Ru library lanl2dz_ecp
end

task dft optimize numerical ignore

dft
    xc mpw1k
end

I try use the MPW1K functional and LANL2DZ basis set, but I get a error message as follows:

------------------------------------------------------------------------
 atomscf:atomd: error in atom scf        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    76: task dft optimize numerical ignore
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 This error has not yet been assigned to a category
 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


 For further details see manual section:
 No section for this category



0:0:atomscf:atomd: error in atom scf:: 0

Really I don't know what happens. Can anyone help me?


Thanks

--
Ismael Ortiz Verano
Grupo de Química Teórica
Universidad Nacional de Colombia
Tel: (57)(1) 3165000 ext 10608