Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re: How to assign different Basis sets to different atoms?

Alexei Popov
alexei.a.popov@gmail.com

Hello,

you should directly specify basis sets in $data group on per atom basis.

regards,
Alexei

On Fri Jan 3 '14 12:44pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I am working on Graphene. I want to replace C atoms by heavier atoms. I want to use specific basis set for specific atoms. Please tell me how to do it and I would be grateful if you send me a sample input file for the same. I wish to run HESSIAN jobs.

>Regards,

[ Previous ] [ Next ] [ Index ]           Sat Jan 4 '14 5:04pm
[ Reply ] [ Edit ] [ Delete ]           This message read 783 times