Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

B. Koa
barfi.koa@gmail.com

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
>