Subject: Optimization with a background charge distribution

From: Zhenyang Lin <[email-masked]>
Date: Thu, 07 Dec 2000 13:39:02 +0800

Dear Colleagues,

Does anyone have experiences with G98 in running geometry optimization
calculations in which a background charge distribution is included.

Clearly, keyword "charge" can be used for the purpose. During the
optimization process, we know that the atom positions in the studied
molecule is being changed from one step to others. However, I am not
sure
how the positions of the input charges change with the geometry
during the process.

I failed to get a converged geometry when I ran a calculation on a
system
in which a background charge distribution is included. I guess that
while the
atom positions are changed during the optimization the charge positions
somehow are not changed accordingly.

I appreciate any help or suggestions from all of you.

Yours,
Z Lin