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/
________________________________________________________________________
Received on 2003-06-03 10:33:44