Subject: BSSE update

From: muguet francis <[email-masked]>
Date: Fri, 17 Mar 1995 18:51:28 +0100

Dear CCL fans

 In relation to the last question CCL/BSSE

 As another post suggested, there have been sometimes ago a
 debate on BSSE on CCL. Pls consult the CCL archives.
 I would just add some comments.

 The BSSE is the subject of a somewhat heated debate.
 There have been unconvincing claims that the "problem was solved".
 One must be very cautious.

 I would suggest to read 2 very recent references with a somewhat
 different point of view, to say the least :

 van Duijneveldt  Chem. Rev. 94, 1873-1885 (1994)   An updated review.
 I. Mayer      Chem. Phys. Lett 224, 166-174 (1994)

 The first stands for the standard correction CP method, while
 the other stands for an interesting yet complex a priori method.

 Also to read
 Feller JCP,96(8),6104 (1992)  discuss Basis set completeness/BSSE
 Saebe  JCP,98(3),2170 (1993)  (I found this ref. quite recently)  
 It seems to offer an interesting suggestion to correct, what I call the 
 CSE (Configuration or Excitation Superposition error) and which 
 Pulay and coworkers call the 'BSSE at the Correlated level'. This 
 latter correction is added to the 'BSSE at the SCF level' correction.
 
 The CP is missing a real key point: The interacting
 partner is absent while computing the BSSE correction.
 This point of view is expressed in my paper, just published.
 JCP 102(9),3648-3654. 
 FLAMEGUARD: Now, I don't claim to be a messiah, I don't claim to have
 "solved entirely" the BSSE problem. Note the title : TOWARDS
 In competition with other research interests, I am currently
 improving my scheme. 

 Cheers to the CCL, and PLEASE send your letters of support.
 20% is not enough.

 Francis

======================================================================
 Francis F. Muguet Ph.D
 Research Scientist
 L.O.A
 Ecole Polytechnique - ENSTA
 Centre de l'Yvette
 91120 PALAISEAU
 FRANCE
 Ph: (33) (1) 60.10.03.18 ext. 12.76
 Fax: (33) (1) 60.10.60.85
 E-mail : [email-masked]
=====================================================================