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Re^2: Different bases for specific atoms

tanggo81
tanggo81@yahoo.com


Dear Fabian,

Thank you very much for your timely suggestion. I attempted to invoke the geometry optimization through Gabedit following the given suggestion but it seems that Firefly does not recognizes the input format with the basis set for specific atoms being recognized as part of the molecule thereby causing some errors in the output file. I believe that I might have missing something in the input file but I just could not figure out the mistake. Would you mind to help checking my output file (as attached) please? I am sorry for bothering and thank you very much in advance.

Best, Tanggo

On Thu Dec 9 '10 4:42pm, Fabian Weber wrote
-------------------------------------------
>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

This message contains the 17 kb attachment
[ HU_FF_check.log ] Output File

[ This message was edited on Fri Dec 10 '10 at 1:52pm by the author ]


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