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- Title
On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components.
- Authors
Skwara, Bartłomiej; Bartkowiak, Wojciech; Da Silva, Daniel Luiz
- Abstract
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.
- Subjects
MOLECULAR orbitals; CHEMICAL bonds; BASIS sets (Quantum mechanics); ATOMIC orbitals; GAUSSIAN basis sets (Quantum mechanics)
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, Vol 122, Issue 3/4, p127
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-008-0492-x