Firefly and PC GAMESS-related discussion club

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

Regarding basis sets for metal atoms...

Siddheshwar Chopra

Dear All,
I am for the first time working with metal atoms like Al, Ti, Li etc. I wish to know what all inbuilt basis sets I can use for them? Do we have LANL2DZ inbuilt?? How much computationally expensive is it than 6-31G? Please suggest a trade off one with accuracy and cpu time.
Also can I use Avogadro for a pre DFT optimization? Any tips for working with metal atoms using Firefly would be highly appreciated. Anything important while working with metals???


[ Previous ] [ Next ] [ Index ]           Sat Apr 12 '14 10:31pm
[ Reply ] [ Edit ] [ Delete ]           This message read 843 times