CCL: Atomic charges
Hi CCLers,
Your opinion is interesting about what method from Gaussian is the best to
reproduce atomic charges. Does anybody knows, how sensitive atomic charges are
to
geometry optimisation?
I know that Mulliken routin is very basis set sensitive and the best it is use
with
minimal basis sets (Mulliken). How about other methods?
Best wishes to all
A.Ziemys
*Vytautas Magnus Universitu Ins. of Biochemistry
Dept. of Biology Lab. of Enzymatic chemistry
Vileikos 8 Mokslininku 12
LT-3035, Kaunas Vilnius
Lithuania Lithuania