Vyacheslav
kreme_vg@chemy.kolasc.net.ru
ΔE(AB) = E[(AB/αβ)(AB)] – E[(AB/αβ)(A)] – E[(AB/αβ)(B)] (1)
In first round brackets, there are geometry / basis set. In second round brackets, the type of a particle is indicated. Components of this equation are easily calculated in Firefly.
Another variant:
ΔE(AB) = E[(AB/αβ)(AB)] – E[(A/αβ)(A)] – E[(B/αβ)(B)] (2)
It is used, for example, by the Sorgo J.A. in his papers (Theor. Chem. Acc. (1998) 99, 68; J. Mol. Liq. (Theochem) (2001) 537, 245).
It would be interesting to compare both variants of BSSE calculation but i do not understand how to calculate the second and third terms of the eq. (2) in Firefly. Here A and B fragments are in its own geometries, but in common basis set (αβ basis is basis set of AB particle).
Please advise to me something.
Thanks in advance.