Fabian Weber
fabian.weber@mars.uni-freiburg.de
you can specify basis sets for each atom in the $data-group. If you look into your .punch-File you should find a complete $data-group with a basis set for each atom, which you can modify however you like.
I've just tested a input for NH3 where I used Ahlrichs' def2-SVP basis for N and two H-Atoms and Ahlrichs' def2-TZVPP basis for the first Hydrogen.
This is my input:
$CONTRL SCFTYP=RHF RUNTYP=optimize DFTTYP=B3LYP $END
$CONTRL MAXIT=30 MULT=1 $END
-- $CONTRL exetyp=CHECK $END
$SYSTEM TIMLIM=5256000 MEMORY=10000000 $END
$p2p p2p=.t. dlb=.t. mxbuf=4096 $end
$statpt opttol=1d-5 nstep=100 $end
$SCF DIRSCF=.TRUE. $END
$DATA
Title
C1 0
N 7.0 0.0000014693 0.0000012016 -0.0700776118
S 5
1 1712.8415853000 -0.00539341
2 257.6481267700 -0.04022158
3 58.4582458530 -0.17931145
4 16.1983679050 -0.46376318
5 5.0052600809 -0.44171423
S 1
1 0.5873185657 1.00000000
S 1
1 0.1876459225 1.00000000
P 3
1 13.5714702330 -0.04007240
2 2.9257372874 -0.21807045
3 0.7992775075 -0.51294466
P 1
1 0.2195434803 1.00000000
D 1
1 1.0000000000 1.00000000
H 1.0 0.2561579260 -0.9070702794 0.3245534307
S 3
1 34.0613410000 0.00602520
2 5.1235746000 0.04502109
3 1.1646626000 0.20189726
S 1
1 0.3272304100 1.00000000
S 1
1 0.1030724100 1.00000000
P 1
1 1.4070000000 1.00000000
P 1
1 0.3880000000 1.00000000
D 1
1 1.0570000000 1.00000000
H 1.0 0.6574364306 0.6753538444 0.3245810499
S 3
1 13.0107010000 0.01968216
2 1.9622572000 0.13796524
3 0.4445379600 0.47831935
S 1
1 0.1219496200 1.00000000
P 1
1 0.8000000000 1.00000000
H 1.0 -0.9136316111 0.2316828932 0.3245476348
S 3
1 13.0107010000 0.01968216
2 1.9622572000 0.13796524
3 0.4445379600 0.47831935
S 1
1 0.1219496200 1.00000000
P 1
1 0.8000000000 1.00000000
$END
Hope this helps
FW
On Tue Dec 7 '10 7:16am, tanggo81 wrote
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>Dear colleagues,
>I would like to add in a diffuse basis set for a particular hydrogen atom but not for the rest of hydrogen atoms. Is there a way to do this in the input file? Thank you very much.