Subject: BSSE and properties

From: <[email-masked]>
Date: Fri, 19 May 1995 18:02:08 +0200

A few days ago Patrick Bultinck put forward a good question
concerning the influence of BSSE on molecular properties.

BSSE obviously does influence all the calculated propeties,
and the use of counterpoise correction technique for charges
or quadrupole moments etc. is even more questionable than that 
for energies. Recently I included a Mulliken population - bond
orders - valences routine in our CHA-SCF program producing
BSSE-FREE WAVE FUNCTIONS, but no systematic applications have
been performed as yet. We are ready to cooperate with somebody
interested in such studies and provide him/her with the
program.

I. Mayer

e-mails: [email-masked]
         [email-masked]

Central Research Inst. for Chemistry
Hungarian Academy of Sciences
H-1525 Budapest., P.O.B. 17
Hungary