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
#------------------------------------
$ADFBIN/adf -n1 << eor
Create Ti $ADFRESOURCES/ZORA/IV/Ti.2p
xc
lda vwn
gradients becke perdew
end
relativistic scalar
 corepotentials t12rel <++
 Ti 2
end
end input
eor
mv TAPE21 t21.Ti
rm [A-Z]* logfile
#------------------------------------
$ADFBIN/adf -n1 << eor
Create C $ADFRESOURCES/ZORA/IV/C.1s
xc
lda vwn
gradients becke perdew
end
relativistic scalar
 corepotentials t12rel <++
 C 3
end
end input
eor
mv TAPE21 t21.C
rm [A-Z]* logfile
#------------------------------------
$ADFBIN/adf -n1 << eor
Create N $ADFRESOURCES/ZORA/IV/N.1s
xc
lda vwn
gradients becke perdew
end
relativistic scalar
 corepotentials t12rel <++
 N 4
end
end input
eor
mv TAPE21 t21.N
rm [A-Z]* logfile
#-------------------------------------
$ADFBIN/adf -n1 << eor
Create H $ADFRESOURCES/ZORA/IV/H
xc
lda vwn
gradients becke perdew
end
relativistic scalar
 corepotentials t12rel <++
 H 5
end
end input
eor
mv TAPE21 t21.H
rm [A-Z]* logfile
#------------------------------------

$ADFBIN/adf << eor

Title RHCOD

Fragments
  Ir t21.Ir
  Ti t21.Ti
  C t21.C
  N t21.N
  H t21.H
End

Atoms Cartesian
Ir -0.116666 0.141281 0.000000
N -1.783335 1.427667 0.000000
N 0.814780 1.426475 -1.570920
Ti -0.853695 2.423507 -1.436306
N 0.814780 1.426475 1.570920
Ti 1.599870 2.351248 0.000000
N -0.026651 3.397994 0.000000
Ti -0.853695 2.423507 1.436306
H -2.702165 0.971416 0.000000
H 1.263351 0.956807 -2.361855
H 1.263351 0.956807 2.361855
C 1.316154 -1.341449 0.706499
C 1.316154 -1.341449 -0.706499
C -1.444338 -1.319978 -0.727587
C -1.444338 -1.319978 0.727587
C 0.696400 -2.401418 1.595162
C 0.696400 -2.401418 -1.595162
C -0.841603 -2.454720 -1.533403
C -0.841603 -2.454720 1.533403
H 2.152473 -0.811741 1.156260
H 2.152473 -0.811741 -1.156260
H -2.315689 -0.869151 -1.195567
H -2.315689 -0.869151 1.195567
H 1.141026 -3.375535 1.333104
H 1.008102 -2.196621 2.627494
H 1.141026 -3.375535 -1.333104
H 1.008102 -2.196621 -2.627494
H -1.188169 -3.412209 -1.113362
H -1.241535 -2.413790 -2.554073
H -1.188169 -3.412209 1.113362
H -1.241535 -2.413790 2.554073

End

Geometry
End

XC
lda vwn
gradients becke perdew
End

integration 4.5

SCF
  Iterations 50
  Converge 1.000E-07
End

Relativistic scalar ZORA
corepotentials t12rel <++
 Ir 1
 Ti 2
 C 3
 N 4
 H 5
End

Charge 1 0

End Input
eor

mv TAPE21 /home/gracia/ADF/IRX/WORK2/preir4d+cod4fz.t21
rm [A-Z]* t12rel t21*

Received on 2000-09-20 10:48:45