期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 122, 期 3-4, 页码 127-136出版社
SPRINGER
DOI: 10.1007/s00214-008-0492-x
关键词
Basis set superposition error; Interaction-induced properties; Many-body components; NLO properties; (Hyper) polarizabilities
资金
- Ministry of Science and Higher Education [N N 204 2206 33]
- European Commission [MRTN-CT-2006-035859]
In the present paper we analyze basis set superposition error (BSSE) removal methods from many-body components of interaction-induced electric properties. The Valiron-Mayer function counterpoise (VMFC), site-site function counterpoise (SSFC) and TB methods have been employed in order to obtain the incremental optical components of linear hydrogen fluoride clusters (HF)n, where n = {3,4}. Following Mierzwicki and Latajka, who have performed similar calculations for the interaction energy, we compare those three methods of eliminating BSSE using several Dunning's correlation consistent basis sets.
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