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>