Subject: Refs for BSSE in MO calcs?

From: "Oliver Hill" <[email-masked]>
Date: Wed, 19 Oct 1994 09:48:19 GMT

Dear netters

Please could someone point me to some references (books or papers) 
that deal with  Basis Set Superposition Errors (BSSE) in Ab Initio 
MO calculations. I have been unable to find anything in books so far. 
Any help will be greatly appreciated. I will summarize if there is  sufficient 
interest/responses.

Oliver

PS. I have the postings from 16/17 Oct on BSSE and DFT.
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From: [email-masked] (Noy)
Date: Wed, 19 Oct 1994 14:52:47 +0100 (NFT)

: Please could someone point me to some references (books or papers) 
: that deal with  Basis Set Superposition Errors (BSSE) in Ab Initio 
: MO calculations. I have been unable to find anything in books so far. 
: Any help will be greatly appreciated. I will summarize if there is  sufficient 
: interest/responses.

Hallo,
        I may give ....

1)Behera, L., Kar, T., and Sannigrahi, A.B. (1990). Effect of basis-set 
  superposition on the atomic charges and valencies in hydrogen- and 
  lithium-bonded complexes. Chem. Phys. Lett. 172, 487-493.
 	
        This paper compares two methods for basis set superposition
  error corrections, namely CP (counterpoise) method invented by Boys
  and Bernadi and PCP (polarization counterpoise) method which takes
  only unoccupied orbitals as ghost orbitals.
  
2)Chalasinski, G., Funk, D.J., Simons, J., and Breckenridge, W.H. (1987). 
  Moller-Plesset perturbation theory for van der Waals complexes bound by 
  electron correlation effects: Ground states of the Ar and Mg dimers.
  J. Chem.Phys. 87, 3569-3579.
	
        This paper remarks how significant BSSE is in correlated level.
  The authors encourage the use of CP method as a resolution and 
  well-tempered basis set to reduce BSSE.

3)Hassett, D.M., Marsden, C.J., and Smith, B.J. (1991). The ammonia dimer 
  potential energy surface: resolution of the apparent discrepancy between 
  theory and experiment ? Chem. Phys. Lett. 183, 449-456.

	This is a good example of how BSSE has created inconsistent 
  calculation results of ammonia system.

4)Hobza, P. and Zahradnik, R. (1988). Intermolecular interactions between 
  medium-sized systems. Nonempirical and empirical calculations of 
  interaction energies: Success and failures. Chem. Rev. 88, 871-897.

	A timely review on MO calculation and its obstacles.

5)Kurdi, L., Kochanski, E., and Diercksen, G.H.F. (1985). Determination of 
  the basis set superposition error with "DZP" basis sets in SCF 
  calculations: CO + H2. NH3 + H2, H2 + H2. Chem. Phys. 92, 287-294.
	The paper shows the success of counterpoise method as the best way
  to go for BSSE correction.
                                                            take care,
                                                            Teerakiat

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Teerakiat Kerdcharoen (NOY)

Institute of General and Inorganic and Theoretical Chemistry
Innrain 52a, A-6020 Innsbruck AUSTRIA
e-mail:  [email-masked], [email-masked], [email-masked] 
      :  [email-masked], [email-masked] ( Bangkok )
Research :  Molecular Dynamics simulations
         :  Computer Aided Molecular/Material Designs
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