Quoting Vidana.Epa.csiro.au:
> 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?
GAMESS provides I think 1.8. This means you could use this value in Gaussian.
This problem is solved automatically if you use R.E.D.
http://q4md-forcefieldtools.org/RED/ to compute ESP or RESP charge
values.
regards, Francois
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Received on Sun Jul 06 2008 - 06:07:43 PDT
