CCL:G: Counterpoise Correction



 Sent to CCL by: Pedro Salvador [pedro.salvador=-=udg.edu]
 Hi,
 
it is already implemented in Gaussian03. Just check on keyword "Counterpoise".
 http://www.gaussian.com/g_tech/g_ur/k_counterpoise.htm
 Regards
 Pedro
 Uttama Mukherjee uttamachemistry%%gmail.com wrote:
 
 Sent to CCL by: "Uttama  Mukherjee" [uttamachemistry ~ gmail.com]
 My problem is-
              Could you please elaborate the calculation of counterpoise
 correction (Boys-Bernardi approach) for the evaluation of binding energy or
 interaction energy of species like A and B interacting to give AB?
 
I had come across a Ph.D. thesis entitled"Interaction and Application Of Basis Set Superposition Error-Correction Schemes to the Theoretical Modelling of Weak Intermolecular Interactions"(university of Girona)where an equation for the counterpoise-corrected interaction energy is given. But my question is how to implement it via Gaussian03 suite of programmes?
               Kindly clarify the equation and suggest how to apply it through
 G03 computationally for a particular interacting species.
                                                  Uttama Mukherjee
                                                  uttamachemistry-,-gmail.com>