Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Calcium, anions and diffuses functions.

Philippe Moussette

I'm currently working on a model including interactions between a calcium ion and carboxylates functionnal groups. By looking in the gamess documentation, it seem that it's not possible to use diffuses functions with atom bigger than Ar, like calcium. Is there an alternative way to diffsp = true with a basis set like 6-31G+(p,d)?



[ Previous ] [ Next ] [ Index ]           Wed May 4 '11 6:36am
[ Reply ] [ Edit ] [ Delete ]           This message read 827 times