Hi,
Rather than use ESP on your inorganic complex you could try the CMX
class of atomic charges. If your complex is really crowded around the
metal ion you are probably better off using these charges than ESP
charges. Google CM3 Charges for example and you can get a listing of
your options (HONDO and GAMESS). I believe these charges have been
generalized, so they should work for your system. Kennie
On May 30, 2006, at 6:10 AM, a a wrote:
> Dear Sir/Madam,
>
> I am trying to get the atomic charges for a inorganic complex with
> R.E.D., but I only got a window version of gaussian03. however,
> R.E.D only compatible with Unix/linux OS. It seems to me that I
> cannot use R.E.D. to get the atomic charges directly.
>
> Is it possible for me to run ESP calculations in window with
> gaussian to get the gaussian output file, and then transfer the
> output file to linux workstations to run the espgen directly?
>
> Best regards,
>
> aa
>
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Professor Kenneth M. Merz, Jr.
Department of Chemistry
Quantum Theory Project
2328 New Physics Building
PO Box 118435
University of Florida
Gainesville, Florida 32611-8435
e-mail: merz.qtp.ufl.edu
http://www.qtp.ufl.edu/~merz
Phone: 352-392-6973
FAX: 352-392-8722
Cell: 814-360-0376
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Received on Wed May 31 2006 - 00:12:01 PDT
