Subject: RE: CP correction to BSSE

From: [email-masked] (Chuck Ulmer)
Date: Thu, 2 May 1996 19:48:03 +0000

>Dear CCL netters :
>	I have some good starting geometries for weak binary complexes
>A...B wherein A and B retain the monomer geometries. Suppose I do full
>ab initio optimization with a reasonably good basis set, so that the
>monomer geometries of A and B might get distorted, how do go about
>calculating the counter poise correction to basis set superposition
>error? 
>	Any suggestions/ references are welcome.
>	Thank you,
>
>Shridhar Gadre (e-mail : [email-masked]/ [email-masked])

  I recommend that you take a look at our article in J. Chem. Phys..

Nagy, P. I.; Ulmer, C. W., II; Smith, D. A. J. Chem. Phys. 1995, 102, 6812.

  We calculated binding energies at the MP4SDTQ level.  We corrected for BSSE
using the Boys-Bernardi method and applied a seven-point method that takes
into consideration the energy effect due to the change of the monomer
geometries upon dimerization.

Hope this helps,
Chuck
 
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Charles W. Ulmer, II, Ph.D.                 |  voice: (814) 262-9091
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