Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^5: external basis sets and pseudo-potentials

Alex Granovsky
gran@classic.chem.msu.su


Hi,

alternatively, you can give a try to the format_data.py
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
>>


[ Previous ] [ Next ] [ Index ]           Tue Sep 7 '10 8:04pm
[ Reply ] [ Edit ] [ Delete ]           This message read 709 times