Subject: SUMMARY:Refs for BSSE in MO calcs

From: "Oliver Hill" <[email-masked]>
Date: Sat, 22 Oct 1994 13:35:20 GMT

Earlier this week I posted a request for references on the Basis Set 
Superposition Error (BSSE). I had many responses which have been most 
useful to me, thank you very much to all who took the time and 
trouble to reply. Following is a summary of all replies containing 
references.

Oliver
(PS. I'm not a Dr (yet)!!)
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Original Posting
-------------------

>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.

Responses
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From Dennis Salahub:

Dear Dr. Hill,

I happened to be looking at BSSE last night, for a graduate course I
am giving.
Here are a few refs. that ware handy.

"Gaussian Basis sets for Molecular Calculations", S. Huzinaga, Elsevier
(1991)

"Ab Initio Calculations", P. Carsky and M.Urban, Springer- Verlag,
Lecture Notes in Chemistry, 1980.

"Intermolecular COmplexes", P. Hobza and R. Zahradnik,Academia, Prague
(1988)

-the original ref. on counterpoise correction - S.F. Boys and
F. Bernardi, Mol. Phys. 19, 553 (1970)

-another ref. cited by Huzinaga, about small or medium basis sets:
W. Kolos, Theoret. Chim., Acta  51, 219 (1979)

Hope these are of some use to you.
-Dennis Salahub
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From John Sichel

BSSE is discussed briefly in I.N. Levine's Quantum Chemistry 4th edn 
(Prentice-Hall 1991) p.603, with several references to papers.

Also see Tim Clark's Handbook of Computational Chemistry (Wiley 1985) 
p.289-301, for technical details of specifying the basis using the 
counterpoise method.

John Sichel
Universite de Moncton
Moncton, NB, CANADA
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From Donald B. Boyd:

Dr. Hill,
Steve Scheiner has an excellent chapter in "Reviews in Computational
Chemistry," Vol. II, which explains BSSE in relation to hydrogen bonded 
systems.  Reviews in Computational Chemistry is published by VCH Publishers,
New York.
I will send you further information to your S. African address.
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From Rene Fournier:

   Hello Oliver,

   Regarding BSSE, there has been renewed interest and many publications
on that topic recently.  Here is my bibliography on that, these papers
contain many references to earlier work.

1)  J. J. Novoa, M. Planas, M.H. Whanbo, Chem. Phys. Lett. 225 (1994) 240.
2)  S. Saebo, W. Tong, and P. Pulay, J. Chem. Phys. 98 (1993) 2170.
3)  Z. Latajka, S. Scheiner, G. Chalasinski, Chem. Phys. Lett. 196 (1992) 384.
4)  D. W. Schwenke and D. G. Truhlar, J. Chem. Phys. 82 (1985) 2418.
5)  M. Gutowski and G. Chalasinski, J. Chem. Phys. 98 (1993) 5540.
6)  M. Gutowski, J. G.C. M. van Duijneveldt-van de Rijdt, J. H. van Lenthe,
and F. B. van Duijneveldt, J. Chem. Phys. 98 (1993) 4728.
7)  A. Sadlej, J. Chem. Phys. 95 (1991) 6705.
8)  I. Mayer, J. Chem. Phys. 97 (1992) 5257; A. Sadlej, ibid. 5259.
9)  S. F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553.
10) H. B. Jansen and P. Ros, Chem. Phys. Lett. 3 (1969) 140.
11) E. R. Davidson and S. J. Chakravorty, Chem. Phys. Lett 217 (1994) 48.

    Regards,
            Rene.

  ( Note: Among the following references, I particularly like
          Ref. No. 11, I find it clear and straight to the point. )

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From Agnieszka Abkowicz:

Hello,
Try to find some information in:

Beyer A, Karpfen A,Schuster P,Top Current Chem.,120,1,(1984).
Urban M.,Hobza P.,Theor.Chim.Acta.,36,207,215(1975).
Bulski H., Chalasinski G.,ibid.,44,399,(1977)
Kolos W.,ibid.,51,219(1979)
Ostlund N.S.,Merrifield D.L,Chem.Phys.Lett.,39,612,(1976)
Wells B.H., Wilson S., ibid.,101,429,(1983)
Leclercq J.M.,Allavena M., Bouteiller Y.,J.Chem.Phys,78,4606(1983)
Kurdi J., Kochanski E.,Diercksen G.H.F., Chem.Phys.,92,287(1985)
Boys S.F., Bernardi F., Mol.Phys.,19,553,(1970)
Johansson A.,Kollman P.,RothenbergS., Theor.Chim.Acta,29,167,(1973)
Morokuma  K., Kitaura K in Chemical Applications of Atomic and 
Molecular Electrostatic Potentials
Truhlar D, Politzer P, Eds., Plenum,New York,1981,pp.215-242.
Schwenke D.W. , Truhlar D.G., J.Chem. Phys.,82,2418(1985)
Dacre P.D., Chem.Phys.Lett.50,147(1977)
           Mol.Phys. 37,1529(1979)
Price S.L,Stone A.J, Chem.Phys Lett,65,127(1979)
Spiegelmann F., Malrieu J.P.,Mol.Phys.,40,1273(1980)
Newton M.D., Kestner N.R.,Chem.Phys.Lett.,94,198,(1983)
Wells B.H.,Wilson S., Mol.Phys.,50,1295(1983);54,787(1985)
van Lenthe J.H., van Dam T.,van Duijneveldt F.B.,Faraday 
Symp.Chem.soc.19,125(1984)
Latajka Z.,Scheiner S.,Chem. Phys., 98,59(1985)
Baum J.O.,Finney j.L., Mol.Phys.,55,1097,(1985)
Latajka Z., Scheiner S.,Chem.Phys.Lett.,105,435(1984)
Latajka Z., Scheiner S., J.Comp.Chem.8,663,(1987)
Alagona G.,Ghio C.,Latajka Z.,Tomasi J.,J.Phys.Chem,94,2267(1990)      
Davidson E.R.,Feller D,Chem.Rev.,86,681(1986)      

and so on.Good luck.
I'll appreciate for summary of this subject.
Agnieszka
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From  Cory C. Pye

See our paper, 

C. C. Pye, R. A. Poirier, D. Yu, P. R. Surjan, {\em J. Mol. Struct.
(Theochem)}, {\bf 307} (1994) pp239-259

and practically anything by I. Mayer (see references from above).
Some of his recent work includes 
Chem. Phys. Letters 224 (1994) p 166

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From Teerakiat Kerdcharoen (NOY):

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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***  I have no past and no future. I just have today.
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From Jan Hrusak:

Dear Oliver,

[stuff deleted]

BSSE : Boys, Bernardi, Mol. Phys. 19 (1970) 553

Jan
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From Magan Govender:

HI,
There is a reference in Mol. Physics.,19 (1970) 53, bye S.F Boys and 
F.Bernardi

REgards
______________________________________________________________________

M.G. Govender
Centre for Theoretical and Computational Chemistry
Dept of Chemistry
University of Natal
King George V Avenue
Durban                              
South Africa                                                          
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