Subject: reaction energy

From: Pan Jingfang <[email-masked]>
Date: Wed, 20 Jun 2001 11:37:37 +0800

Dear all,
To calculate the energy change of  A + B ---> A···B reaction, 
I used the calculated energy difference of two species, 
DE=E(A···B)-E(AµB), 
E(AµB) corresponds to geometry in which A and B 
are well separated without any interactions.  

Can this reduce the basis set superposition error (BSSE) ?

Thanks!

Jing-Fang Pan (Mr)
Institute of Materials Research and Engineering (IMRE)
National University of Singapore (NUS)

email: [email-masked]