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Re^2: Different bases for different atoms

Vyacheslav
kreme_vg@chemy.kolasc.net.ru

On Thu May 21 '09 2:02am, Richard wrote
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Dear Richard,
many thanks for the answer! But I have some more questions.
1)Where I can find the data of options ndfunc=1 and diffsp for other atoms?
2) In your example the first pair of strings for chlorine
L      1
   1         0.0483000000  1.00000000  1.00000000
concern to "diffsp" and the next pair - to "ndfunc=1"?
3) Is it possible to set parameters, not using obviously values of coefficients (I could not make it)?
Thanks in advance!
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>You have to specify mixed basis sets from within $DATA, so for NbCl5 it might be

> $DATA NbCl5                                                                          
>DNH      3

>NIOBIUM    41.0      0.0000000000      0.0000000000      0.0000000000
>   MINI  
>   P      1
>     1         0.0650000000  1.00000000
>      
>CHLORINE   17.0      0.0000000000      0.0000000000     -2.3581000000
>   MINI  
>   L      1
>     1         0.0483000000  1.00000000  1.00000000
>   D      1
>     1         0.5140000000  1.00000000
>      
>CHLORINE   17.0     -1.1514877920      1.9944353600      0.0000000000
>   MINI  
>   L      1
>     1         0.0483000000  1.00000000  1.00000000
>   D      1
>     1         0.5140000000  1.00000000
>      
> $END

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