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Re: Different bases for specific atoms

Fabian Weber
fabian.weber@mars.uni-freiburg.de


Dear tanggo81,

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
---------------------------------------
>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.


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