From owner-chemistry@ccl.net Tue Aug 19 16:04:01 2008 From: "Ismael Ortiz Verano ieortizv]|[bt.unal.edu.co" To: CCL Subject: CCL: about NWChem error message Message-Id: <-37580-080819144048-28601-0VcSQc1rbNeJKU9khmWqHA*server.ccl.net> X-Original-From: "Ismael Ortiz Verano" Content-Type: multipart/alternative; boundary="----=_Part_32291_20320193.1219167536398" Date: Tue, 19 Aug 2008 12:38:56 -0500 MIME-Version: 1.0 Sent to CCL by: "Ismael Ortiz Verano" [ieortizv[*]bt.unal.edu.co] ------=_Part_32291_20320193.1219167536398 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline *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 "Optimizaci=F3n 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* --=20 Ismael Ortiz Verano Grupo de Qu=EDmica Te=F3rica Universidad Nacional de Colombia Tel: (57)(1) 3165000 ext 10608 ------=_Part_32291_20320193.1219167536398 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear CCL users.

I currently use NWChem for a geo= metry optimization over a Ruthenium(II) complex. I tried a similar (same ke= ywords in the input file) calculation over ferrocene, and the calculation h= as a happy end.

Relevant parts of my input file are:

title "Optimizaci=F3n de N3 con DFT MPW1K/LANL2DZ"

scratch_dir /scratch/

geometry units angstrom= s
      &nbs= p;   .......

and


basis
    * li= brary lanl2dz_ecp
= end

ecp
    Ru libra= ry lanl2dz_ecp
end

task dft o= ptimize 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 li= ne :
    76: task dft optim= ize numerical ignore
 -----------------= -------------------------------------------------------
 -------------------------------------------------------= -----------------
 This error has no= t yet been assigned to a category
 --= ----------------------------------------------------------------------
 For more informat= ion see the NWChem manual at
 http://www.emsl.pnl.go= v/docs/nwchem/nwchem.html


 No section for th= is category



0:0:atomscf:atomd: error in atom scf:: 0<= br>


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


Thanks

--
Ismael Ortiz Verano
Grupo= de Qu=EDmica Te=F3rica
Universidad Nacional de Colombia
Tel: (57)(1)= 3165000 ext 10608
------=_Part_32291_20320193.1219167536398--