Subject: CCL: PCM calculation with COSMO

From: Jana Precechtelova <janap * ncbr.chemi.muni.cz>
Date: Wed, 15 Jun 2005 21:14:32 +0200 (MEST)

Dear CClers,
I've done a single-point calculation (in g03) with the PCM-COSMO
model for a molecule solvated by 5 explicit waters.
Moreover, I used partial point charges to model
the solvent (water) within a certain cutoff distance.

The job crashed in the 1st SCF cycle with an error
announcement:

  Cycle   1  Pass 1  IDiag  1:
  FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        8193
  NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T.
  Petite list used in FoFCou.
  FMM levels:  10  Number of levels for PrismC:   9
  QIPC2: Lapack GESV/PPSV failed with Info=   107.

Does someone have any idea, what this error message mean
and how I can fix the problem???

Thanks, Jana

=============================================================
         Jana Precechtelova (Ph.D. student)
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         Institut fuer Anorganische Chemie
         Bayerische Julius-Maximilians Universitaet Wuerzburg
         Am Hubland, 97074 Wuerzburg, Germany
                    &
         NMR Laboratory
         National Centre for Biomolecular Research (NCBR)
         Faculty of Science, Masaryk University
         Kotlarska 2, 611 37 Brno, Czech Republic
=============================================================
         email: janap * ncbr.chemi.muni.cz
=============================================================