We report energy calculations of selected first-row atoms using explicit approximate Hartree-Fock functionals generated in the context of the local-scaling version of density functional theory. We show that these approximate functionals yield highly accurate upper bounds to the Hartree-Fock energies of the atoms considered. The generation of molecular functionals in terms of local-scaling transformations centered at each nucleus is discussed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry