At 04:14 02/11/99 +0000, you wrote:
>Dear SCM and adf-list members,
> I am trying to correct for BSSE in some calculations using
>ghost orbitals. The calculations use relativistic core potentials
>as calculated with the DIRAC utility. How do I use these in
>the ghost orbital calculations?
>If I neglect the relativistic corrections in the ghost orbital part
>then the overall interaction energies come out positive (i.e.
>the complexes that I am calculating are un-bound).
> I have played around with the input files for DIRAC, but
>get error messages all the time.
> Anyone managed this?
> Cheers,
> Dave
>--
>------------------------------------------------------------------------
>
>Dr. David W. Price, Tel: +44 (0)118 9875123 extn 7415
>Department of Chemistry, Fax: +44 (0)118 9316331
>University of Reading, mailto:d.w.price_at_reading.ac.uk
>Whiteknights,
>READING http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
>RG6 6AD
>U.K.
>
>------------------------------------------------------------------------
>
>

Dear David,
I have already done such calculations : you don't need any DIRAC or
corepotential keyword specification in the CREATE mode of your ghost
atoms. After, in the molecular calculation, as you said, you need the
relativistic option, and in the corepotential block, the ghost atoms are
specified as 0 (zero), whereas the normal atoms are numbered following
their position in the DIRAC-generated core file. I can send you an example
of input files (which have worked) if necessary.

yours sincerely

Pascale Maldivi

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Dr. Pascale MALDIVI
DRFMC/SCIB/RIMM Tel. +33-4 76 88 53 03
CEA-Grenoble Fax. +33-4 76 88 50 90
17 Rue des Martyrs Email: pmaldivi_at_cea.fr
38054 Grenoble Cedex 9 France http://www-drfmc.cea.fr/SCIB/RI
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Received on 1999-11-04 12:22:24