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?

Masoud Nahali
masoudnahali@gmail.com



Dear Siddheshwar

in the following you can find the link how to do set external basis sets in FF. I hope it helps.  


http://classic.chem.msu.su/gran/gamess/ecp_tutorial.html

Sincerely, m

Masoud Nahali
SUT


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 12:06pm
[ Reply ] [ Edit ] [ Delete ]           This message read 609 times