Subject: BSSE:summary and thanks.

From: Winn P J <[email-masked]>
Date: Tue, 21 Mar 95 11:19:10 GMT

It seems the replies to my BSSE question have dried up, so I think it
is now appropriate to thank everyone who responded. A lot of people
emailed me to ask for a summary of the replies I got so I enclose this
below.  

Here's one more quick question aswell. How do people expect BSSE to 
affect various order multipoles??? Significantly or barely at all?

Thanks again to everyone who replied.

Peter Winn.

References and replies.

van lenthe et al in vol 2 of Ab Initio Methods in Quantum Chemistry (ed by
K. P.Lawley, Wiley press , 1987  (SUMMARY)

- "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)

Chemical Reviews Nov. 1994  entitled  "(v/V!)an der Waals Molecules II

Chem Phys Lett 217, 48 (1994) S. Chakravorty, Davidson. Also a reply 
by Gutowski

J Phys Chem 1993 97 11415
J Phys Chem 1993 97 7499
Chem Phys Letters 1990 172 487
J Chem Phys 1987 87 3569
Int J Quant Chem, Quant Chem Symposium 1992 26 527
J Phys Chem 1993 97 107
Chem Phys Lett 1991 183 449
Chem Rev 1988 88 871
Theochem 1994 113 107
J Chem Phys 1993 98 2170

J. E. Del Bene, Int. J. Quantum Chem. Quantum Chem. Symp.
   26, 527 (1992).
J. E. Del Bene, J. Phys. Chem. 97, 107 (1993).
J. E. Del Bene and I. Shavitt, J. Mol. Struc. (Theochem) 307, 27 (1994).

State of the Art in Counterpoirse Theory
F. B. van Duijneveldt, J. G. M. van Duijneveldt-van de Rijdt and Joop
van Lenthe (what a nice collection os "van's"!)
Chem. Rev., 94 (1994) 1873-1885

[email-masked]
In general, one can expect intermolecular distances to be slightly too
short, and interaction energies to be inflated if bsse is not removed.  the
magnitude of this error is variable; it can be as much as several kcal/mol.
 while very very large basis would tend to minimize the error, it does not
go down smoothly unfortunately.  that is, addition of polarization or
diffuse functions can increase, rather than decrease, the error.  it is
common for people to optimize the geometry without correcting the error,
but then do a counterpoise calculation at this optimized geometry.  this
seems to work pretty well most of the time.  also be aware that bsse tends
to be considerably larger at correlated than at hartree-fock levels.