Ja. Sordo, On the use of the Boys-Bernardi function counterpoise procedure to correctbarrier heights for basis set superposition error, J MOL ST-TH, 537, 2001, pp. 245-251
The application of Boys-Bernardi's function counterpoise procedure to corre
ct for the basis set superposition error when computing barrier heights ass
ociated with transition structures using well-balanced basis sets is analyz
ed in detail. It is shown that Emsley et al.'s formulation of the counterpo
ise method including the fragment relaxation terms may involve considerable
errors when the relative orientation of the reference fragments is very di
fferent in the two chemical species defining the energy barrier. (C) 2001 E
lsevier Science B.V. All rights reserved.