On the counterpoise correction for the basis set superposition error in large systems

Abstract

The appropriateness of the use of the counterpoise correction for the basis set superposition error in SCF calculations of the interaction energies for pairs of aliphatic amino acids is analyzed in this paper. Our results show that for this type of molecule where the magnitude of the basis set superposition error can become quite big, the use of the counterpoise method provides interaction energies in good agreement with near Hartree-Fock values. The inaccuracies associated with the counterpoise method are much less important compared with the basis set superposition error itself. It is shown that the use of a well-balanced minimal basis set together with the counterpoise method is a good compromise (quality versus computational cost) for calculating interaction energies in systems involving molecules of biological interest.