Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Regarding basis sets for metal atoms...
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???
Sat Apr 12 '14 10:31pm
This message read 675 times