Basis set superposition error in N-body clusters |
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Authors: | Krzysztof Mierzwicki Zdzis
aw Latajka |
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Institution: | Faculty of Chemistry, University of Wroc
aw, F. Joliot-Curie 14, Wroc
aw 50-383, Poland |
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Abstract: | 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. |
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