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Re^3: Different bases for specific atoms

sanya
sanya@photonics.ru


Dear Tanggo,

In the test example given by Fabian, there were blank lines between the basis set and next atom. They were missing in your file; hence, the lines defining the basis set were misinterpreted by Firefly as atoms. Always leave blank lines after the basis set. Did you generate your input file with Gabedit? Probably, you have to check your input files manually.

On Fri Dec 10 '10 1:52pm, tanggo81 wrote
----------------------------------------
>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


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