Hi Amber users,
In order to calculate RESP charges for a Copper containing
molecule, I started off by running a Gaussian calculation to obtain the
esp (pop=mk, iop(6/33=2,6/42=6)). Gaussian crashes complaining "...no
radius for atom 1 atomic number 29." So I reran the job with
pop=(mk,ReadRadii) and specified a value of 1.4 for the radius. Is this
the value others use for Cu?
Thanks.
Cheers,
Vidana.
Vidana C. Epa
CSIRO,
Division of Molecular Health & Technologies,
343 Royal Parade,
Parkville, Victoria 3052,
AUSTRALIA.
tel: (61) - 3 - 9662 - 7345
fax:(61) - 3 - 9662 - 7347
email: Vidana.Epa.csiro.au
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jul 06 2008 - 06:07:41 PDT
