Mulliken-Wolfsberg-Helmholtz band structure of di-tetramethyltetraselenafulvalene-: Role of the basis set
Author:
- 15 March 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 27 (6) , 3934-3937
Abstract
We examine the role of the basis set in Mulliken-Wolfsberg-Helmholtz band-structure calculations of di-tetramethyltetraselenafulvalene-. We find that for the range of distances involved in intermolecular selenium contacts, it is extremely important to employ extended basis sets that accurately reflect the asymptotic behavior of Hartree-Fock atomic wave functions.
Keywords
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