Mulliken-Wolfsberg-Helmholtz band structure of di-tetramethyltetraselenafulvalene-X [(TMTSF)2X]: Role of the basis set

Abstract

We examine the role of the basis set in Mulliken-Wolfsberg-Helmholtz band-structure calculations of di-tetramethyltetraselenafulvalene-X [(TMTSF)2X]. 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. © 1983 The American Physical Society.