Jochen Autschbach wrote:

>Hi!
>
>I tried this, too, recently. Thay way it finally worked was that
>
>a) the ghost fragment had to be calculated without frozen core orbitals
> specified in the basis set. I.e. you have to change the core
> description in the ghost's basis set file to
>
> CORE 0 0 0 0
> END
>
>b) the ghost fragment was then created nonrelativistically
> and without a "corepotentials" specification
>
>c) in the "corepotentials" block in the molecule input,
> the ghost got the index "0"
>
>Hope that helps.
>
>Jochen
>
>

Hallo Jochen and hello to all the others interested in the BSSE with relativistic option.

I managed to calculate the BSSE in the following way.

I created the atoms with the following input, using relativistic options, Dirac corepotentials for all atoms.

I include the create file and the ghost atom file for platinum in case someone meets my same problems. The manual is (I find) not very clear on this point.
Thanks again to those who gave a feedback to my question.
Angelo

########################################################################################3

#!/bin/sh
# for ghost atoms BSSE
#
$ADFBIN/dirac -n 1 < $ADFRESOURCES/Dirac/H
rm logfile
$ADFBIN/dirac -n 1 < $ADFRESOURCES/Dirac/C.1s
rm logfile
$ADFBIN/dirac -n 1 < $ADFRESOURCES/Dirac/O.1s
rm logfile
$ADFBIN/dirac -n 1 < $ADFRESOURCES/Dirac/Pt.4f
rm logfile
mv TAPE12 $WORKDIR/t12rel
####
$ADFBIN/adf -n 1 << eor1
create H file=$ADFRESOURCES/ZORA/DZP/H
xc
lda vwn
gga becke perdew
end
relativistic scalar Zora
corepotentials $WORKDIR/t12rel ++
H 1
end
end input
eor1
mv TAPE21 $WORKDIR/t21.H
####
$ADFBIN/adf -n 1 <<eor2
create C file=$ADFRESOURCES/ZORA/DZP/C.1s
xc
lda vwn
gga becke perdew
end
relativistic scalar Zora
corepotentials $WORKDIR/t12rel ++
C 2
end
end input
eor2
mv TAPE21 $WORKDIR/t21.C1s
####
$ADFBIN/adf -n 1 <<eor3
create O file=$ADFRESOURCES/ZORA/DZP/O.1s
xc
lda vwn
gga becke perdew
end
relativistic scalar Zora
corepotentials $WORKDIR/t12rel ++
O 3
end
end input
eor3
mv TAPE21 $WORKDIR/t21.O1s
#####
$ADFBIN/adf -n 1 <<eor4
create Gh.Pt q=0 m=0 file=$WORKDIR/Pt_ghost
xc
lda vwn
gga becke perdew
end
relativistic scalar Zora
corepotentials $WORKDIR/t12rel ++
Pt 4
end
end input
eor4
mv TAPE21 $WORKDIR/t21.Pt4f_ghost
####

##############################################################################################3

and the atom file for the Platinum ghost was as follows

####################################################################################################33

Platinum (II, ghost)
 
BASIS
1S 56.000
2S 36.100
3S 20.700
4S 12.200
2P 39.350
3P 17.450
4P 12.400
3D 21.750
4D 10.950
4F 7.650

5S 6.800
5S 4.550
6S 2.850
6S 1.550
5P 5.850
5P 3.650
5D 4.300
5D 2.030
6P 1.950
END
 
CORE 0 0 0 0
END
 
DESCRIPTION
END
 
FIT
 1S 112.00
 1S 69.41
 2S 79.54
 2S 54.95
 3S 55.64
 3S 40.71
 4S 39.34
 4S 29.88
 5S 28.23
 5S 22.01
 6S 20.54
 6S 16.34
 7S 15.15
 7S 12.24
 8S 11.30
 8S 9.25
 9S 8.52
 9S 7.05
10S 6.48
10S 5.41
10S 4.52
11S 4.16
11S 3.50
11S 2.95
11S 2.48
 2P 95.35
 3P 81.46
 4P 68.10
 5P 56.56
 5P 39.02
 6P 32.39
 6P 23.03
 7P 19.15
 7P 13.94
 8P 11.63
 8P 8.63
 9P 7.22
 9P 5.45
10P 4.58
10P 3.50
 3D 78.70
 4D 58.85
 5D 44.26
 6D 33.56
 7D 25.67
 7D 17.23
 8D 13.29
 8D 9.14
 9D 7.11
 9D 4.99
10D 3.91
10D 2.79
 4F 63.65
 5F 42.52
 6F 28.94
 7F 20.03
 8F 14.07
 8F 8.83
 9F 6.29
 9F 4.05
 5G 47.00
 6G 29.82
 7G 19.35
 8G 12.79
 8G 7.57
 9G 5.09
 9G 3.10
END
 
FITCOEFFICIENTS
   .122464594870432870E+04 -.736927867954813678E+03 -.135198238698008296E+06
   .132220034470670711E+06 -.157461924177425331E+07 -.186763886664455174E+06
   .429170220037356310E+06 .193293083761249692E+07 -.120399011711374428E+08
   .159375374891902530E+07 .428667872171071917E+07 -.159381208679615171E+06
   .228308401786923379E+06 -.199571923182378282E+04 .456915489628796204E+05
   .410639026701036983E+04 .174592111733860656E+04 .542974491648682118E+02
   .201969454947959406E+02 .180918776242233226E+01 .153303856669787214E+00
   .272236038815846073E-02 .840286803159231380E-03 .864174816976539286E-05
   .670467770288876515E-06
/
END

_______________________________________________________________________
Angelo Vargas
Institute for Chemical and Bio Engineering
Swiss Federal Institute of Technology (ETHZ)
ETH Hönggerberg, Telefon: 0041/1/633 42 32, Room HCl E 129
Zürich - Switzerland Fax: 0041/1/632 11 63
E-mail: vargas_at_tech.chem.ethz.ch
http://mercury.ethz.ch/members/vargas/
________________________________________________________________________
Received on 2003-06-13 14:15:45