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

On Tue, 3 Jun 2003, angelo vargas wrote:

> hallo
> I am trying to calculate BSSE for a system with relativistic options but
> I keep on getting the error
> inconsisten relativistic options
>
> the input is as follows
>
> #!/bin/sh
> $ADFPROG << EOF
> TITLE BSSE DZP var
> COMMENT
> calculation of BSSE
> All other atoms have DZP basis sets
> END
> MAXMEMORYUSAGE 200
> ATOMS Z-matrix
> 1 Gh.pt 0 0 0 0.00000 0.00000 0.00000
> 2 Gh.pt 1 0 0 2.77508 0.000000 0.000000
> 3 Gh.pt 2 1 0 2.77500 119.99900 0.00000
> 4 Gh.pt 3 2 1 2.77500 60.00000 -70.53000
> 5 Gh.pt 4 3 2 2.77500 119.99900 0.00200
> 6 Gh.pt 4 5 1 2.77500 60.00100 -125.26000
> 7 Gh.pt 6 4 5 2.77500 120.00000 70.52800
> 8 Gh.pt 7 6 4 2.77498 90.00000 -54.74000
> 9 Gh.pt 1 5 4 2.77500 120.00000 125.26400
> 10 Gh.pt 7 6 4 2.77500 120.00000 0.00000
> 11 Gh.pt 10 8 7 2.77500 120.00100 -180.00000
> 12 Gh.pt 11 10 8 2.77500 120.00000 70.52900
> 13 Gh.pt 12 11 10 2.77498 89.99800 -54.74000
> 14 Gh.pt 1 5 4 2.77500 120.00000 -54.74000
> 15 Gh.pt 12 11 10 2.77500 120.00000 0.00000
> 16 Gh.pt 15 13 12 2.77500 120.00100 -180.00000
> 17 Gh.pt 15 12 11 2.78956 120.05800 4.14100
> 18 Gh.pt 10 11 12 2.79826 120.80800 -3.22000
> 19 Gh.pt 11 12 15 2.79386 60.44800 -5.35000
> 20 c 19 11 12 2.18483 115.53800 -91.73000 f=MP
> 21 o 17 19 12 2.10194 70.65600 -89.00000 f=MP
> 22 c 20 19 11 1.52022 109.52500 48.09800 f=MP
> 23 c 20 19 11 1.52030 104.74900 -75.11000 f=MP
> 24 o 18 19 11 2.22444 83.94600 89.83400 f=MP
> 25 o 23 20 19 1.33198 114.00500 121.21500 f=MP
> 26 c 25 23 20 1.45954 115.60000 177.63600 f=MP
> 27 h 26 25 23 1.09272 104.71300 175.71200 f=MP
> 28 h 26 25 23 1.09568 109.50200 -64.92000 f=MP
> 29 h 26 25 23 1.09527 109.58900 55.86800 f=MP
> 30 h 22 20 19 1.09731 111.95100 -59.74000 f=MP
> 31 h 22 20 19 1.09886 108.89300 61.27800 f=MP
> 32 h 22 20 19 1.10393 108.95600 179.59000 f=MP
> END
> FRAGMENTS
> MP $WORKDIR/t21.MP
> Gh.pt $WORKDIR/t21.Pt4f_ghost
> END
> XC
> lda vwn
> gradients becke perdew
> END
> RELATIVISTIC scalar Zora
> corepotentials $WORKDIR/t12rel ++
> H 1
> C 2
> O 3
> END
> UNRESTRICTED
> CHARGE 0 0
> SCF
> MIXING 0.02
> DIIS N=1
> Iterations 200
> END
> SYMMETRY NOSYM
> end input
> EOF
> mv TAPE21 $WORKDIR/mpcis-bsse-dzp-var.t21
> mv logfile $WORKDIR/mpcis-bsse-dzp-var.logfile
>
> ###################################################################
>
> I guess there is a problem where I define the corepotentials but I don't know how to treat them with the fragment. can anybody help?
> angelo
>
>
>
>
> _______________________________________________________________________
> 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/
> ________________________________________________________________________
>
>
>

-----------------------------------------------------
 Dr. Jochen Autschbach

 Lehrstuhl fuer Theoretische Chemie
 Universitaet Erlangen-Nuernberg
 Egerlandstr. 3
 D-91058 Erlangen
 Germany

 EMail : jochen.autschbach_at_chemie.uni-erlangen.de
 Phone : (+49)-9131-85-25021
 FAX : (+49)-9131-85-27736
 WWW : http://www.chemie.uni-erlangen.de/autschbach
-----------------------------------------------------
Received on 2003-06-12 20:28:48