CCL: MK fitting of ESP
- From: Ravi Kumar Venkatraman <ravi.ipc.iisc!=!gmail.com>
- Subject: CCL: MK fitting of ESP
- Date: Sat, 24 Sep 2011 18:20:02 +0530
Dear
all,
When I use MK fitting procedure for
generating the charges on the molecule from ESP of the molecule, sum of all the
charges on the atom is not going to zero. I used following command to generate
the charge from ESP.
pop=mk
iop(6/42=6)
This is to get the
charges independent of the orientation of the
molecule.
Can anybody
suggest me how to get zero charge when I sum over all the charges for the above
method.
With
Regards,
Ravi Kumar
Venkatraman,
c/o Prof. Siva
Umapathy,
IPC Dept., IISc.,
Bangalore, INDIA.
Phone No: +91-9686933963