화학공학소재연구정보센터
Chemical Physics Letters, Vol.380, No.5-6, 654-664, 2003
Basis set superposition error in N-body clusters
We present a new scheme for calculating the basis set superposition error (BSSE) in N-body clusters. It is based on the assumption that each n-body term can be expressed as a sum of only two-body contributions. The conventional Boys-Bernardi method can be used thus for calculating BSSE-corrected energy terms. The scheme is illustrated by some calculations on the hydrogen fluoride trimers and tetramers. The results are compared to the ones obtained with the site-site function counterpoise (SSFC), the hierarchical (Valiron-Mayer) function counterpoise (VMFC), the pairwise additive function counterpoise (PAFC), and the successive reaction counterpoise (SRCP) schemes. (C) 2003 Published by Elsevier B.V.