| Abstract
| - Three types of 11-electron analytic effective core potentials (ECPs) and their corresponding double-ζ andsingle-ζ basis sets of gold are evaluated using density functional theory (DFT) calculations. We find that,compared with basis sets derived for use with Hatree−Fock-based Los Alamos (LANL1) and Ermler−Christiansen (EC) ECPs, the DFT-derived Troullier−Martins (TM) ECP together with a single-ζ basis set(TMSZ) is more suitable to describe not only the interaction between gold atoms with a benzene-1,4-dithiolatemolecule but also the electronic structure of an infinite 1-dimensional monatomic gold chain. Hence, TMSZis the best single-ζ basis set with an 11-electron ECP for gold available currently to be used in theoreticalcalculations on electrical properties of molecular electronic devices with DFT based Green's function methodemploying a finite analytic basis of local orbitals.
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