Subject: CCL: Atomic charges

From: "art'" <[email-masked]>
Date: Wed, 02 Aug 2000 10:10:50 -0700

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