Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Calcium, anions and diffuses functions.
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)?
Wed May 4 '11 6:36am
This message read 827 times