Numerical solutions of the Hartree-Fock (HF) equation of polyatomic molecules have been obtained by an extension of the numerical density-functional method of Becke and Dickson. A finite-difference method has been used to solve Poissonâ€™s equation for the Coulomb and exchange potentials and to evaluate the action of the Laplace operator on numerical orbitals expanded on an interlocking multicenter quadrature grid. Basis-set-limit HF results for an atom and diatomic and triatomic molecules are presented with the total energies and the highest occupied orbital energies converged to within 10 5 Hartree without any extrapolation.
|Original language||English (US)|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|State||Published - Oct 26 2007|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics