gracia wrote:
>
> Hello:
> >
> > When I try make calculates using Zora relativistic corrections,
> the
> > results don't look very well in the case of a molecule including Ir(
> E=
> > -237000 eV ), if I use ZORA adapted basis sets recommended in user's
> > guide. In other sense if I use a normal basis set (IV, Ir.4d) the
> > results are very similar to experimental data (distances). And the E=
> > -374.963 eV
> > What's the problem?
>
> Dear Gracia,
> are you sure that you use the ZORA basis sets together
> with the "RELATIVISTIC ZORA" option, not only with
> "RELATIVISTIC". If you did the latter, you would have encountered
> a variational collapse due to the variational instability of the
> Pauli Hamiltonian.
>
> Best regards,
> Jochen
>
> Hello:
>
> I don't think my problem was this, I think in the energy calculate
> the result take into account the core electrons, but I don't know why. I
> attach a piece of my input file.
>
> Regards
>
> ----------------------------------------------------------------------
> $ADFBIN/dirac <$ADFRESOURCES/Dirac/Ir.4f
> rm fort.*
>
> $ADFBIN/dirac <$ADFRESOURCES/Dirac/Ti.2p
> rm fort.*
>
> $ADFBIN/dirac <$ADFRESOURCES/Dirac/C.1s
> rm fort.*
>
> $ADFBIN/dirac <$ADFRESOURCES/Dirac/N.1s
> rm fort.*
>
> $ADFBIN/dirac <$ADFRESOURCES/Dirac/H
> rm fort.*
>
> mv TAPE12 t12rel
>
> #------------------------------------
> $ADFBIN/adf -n1 << eor
> Create Ir $ADFRESOURCES/ZORA/IV/Ir.4f
> xc
> lda vwn
> gradients becke perdew
> end
> relativistic scalar
^^^^^^^^^^^^^^^^^^^^^^
> corepotentials t12rel <++
> Ir 1
> end
> end input
> eor
> mv TAPE21 t21.Ir
> rm [A-Z]* logfile
> #------------------------------------

Dear Gracia,
Your create runs have used the Pauli relativistic correction rather
than ZORA. The main run is correct with 'relativistic scalar ZORA'
though.
        Should work if you add ZORA to all the create runs first.
        Cheers,
                Dave

-- 
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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.
 
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