Subject: BSSE and Mol. properties

From: <[email-masked]>
Date: Mon, 8 May 1995 14:10:19 +0200

Dear CCL'ers,

I was wondering if somebody had a reference on the suject of the importance of BSSE, not only for energetics, but also for other molecular properties, like e.g. for electron density difference calculations.

All help welcome,

Patrick Bultinck, University of Ghent, Belgium

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From: [email-masked] (Teerakiat Kerdcharoen)
Date: Thu, 18 May 1995 11:41:08 +0200 (DFT)

Hallo
	I have only two references to offer which are quite straight
to your request.

   - Effect of basis-set superposition on the atomic charges and
     valencies in hydrogen- and lithium-bonded complexes
     L. Behera, T. Kar and A. B. Sannigrahi
     Chem. Phys. Letters 172: 487 (1990).

     BSSE on the atomic charges are studied on a numerous complexes,
     i.e. HF...HF, H2O...HF, H3N...HF etc. Both counterpoise
     (CP) and polarization counterpoise (PCP) approximation are
     employed so as to make a comparison.

   - Determination of the basis set superposition error with "DZP"
     basis sets in SCF calculations: CO+H2, NH3+H2, H2+H2
     L. Kurdi and E. Kochanski
     Chem. Phys. 92: 287 (1985).

     Counterpoise method was employed to correct dipole moment and
     quadrupole moments. They concluded that the counterpoise
     method is quite a way to deal with the BSSE.

						cheers,
						Teerakiat

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Teerakiat Kerdcharoen
E-mail:   [email-masked] (University of Innsbruck)
          [email-masked] (Bangkok)  (Permanent E-mail address)
Homepage  http://www-c724.uibk.ac.at/noy/       
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