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Re^5: external basis sets and pseudo-potentials

Alex Granovsky


alternatively, you can give a try to the
python script written by Roman Zubatyuk - you can find it
at the "Downloads" section of the Firefly's web server.

Best regards,
Alex Granovsky

On Tue Sep 7 '10 2:19pm, B. Koa wrote
>Dear Sanya

>Thanks for your comments. This is so good when the number of atoms is low; when one encounters a molecule for instance with 50 atoms this is too difficult to perform. Suppose there are 3 types of atom in such molecule (with 50 atoms), is there a way that one determines the basis sets for these 3 types and get rid off the repetition after each atoms. Also, can one select a basis set for some specific atoms by numbering (labeling). In Gaussian 03 there is a method to do it: one can write the number(label) of each atoms in front of the basis set for using by the software. Many Thanks
>Sincerely Yours
>B. Koa
>On Mon Sep 6 '10 10:51pm, sanya wrote
>>I think, this variant is correct

>>  $DATA  
>> Si 0.0 0.0 0.0
>>basis set

>> Ge 0.0 0.0 1.4
>>basis set

>> $END

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