Numerical solution of Schrödinger’s equation in polyatomic molecules

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

A multicenter numerical integration scheme for polyatomic molecules

1988 • 2,589 citations

Fully numerical hartree-fock methods for molecules

1986 • 248 citations

Numerical solution of Poisson’s equation in polyatomic molecules

1988 • 164 citations

Numerical Hartree–Fock–Slater calculations on diatomic molecules

1982 • 139 citations

Completely numerical calculations on diatomic molecules in the local-density approximation

1986 • 134 citations

Numerical hartree-fock methods for diatomic molecules: A partial-wave expansion approach

1986 • 77 citations

Two‐Dimensional, fully numerical molecular calculations. IV. hartree–fock–slater results on second‐row diatomic molecules

1985 • 63 citations

Seminumerical SCF calculations on small diatomic molecules

1974 • 59 citations

Numerical solution of Hartree–Fock equations for a polyatomic molecule: Linear H₃ in momentum space

1984 • 39 citations

Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

1988 • 31 citations

Polyatomic SCF calculations with numerical orbitals. II. Methods to reduce integration and truncation error

1988 • 25 citations