SCF DVM-Xα with basis set of numerical Hartree—Fock functions and its applications to MoF6, WF6, and UF6

New Developments in Molecular Orbital Theory

Clemens Roothaan · Reviews of Modern Physics · 1951 · 5.5K citations

Natural Sciences, Chemistry, Physics +14

A Simplification of the Hartree-Fock Method

J. C. Slater · Physical Review · 1951 · 4.5K citations

Natural Sciences, Physics, Quantum Chemistry +10

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Evert Jan Baerends, D. E. Ellis, P. Ros · Chemical Physics · 1973 · 3.2K citations

Natural Sciences, Chemistry, Physics +12

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

Robert S. Mulliken · The Journal of Chemical Physics · 1955 · 2K citations

Natural Sciences, Chemistry, Physics +12

Optimization of the Statistical Exchange Parameter<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>for the Free Atoms H through Nb

Karlheinz Schwarz · Physical review. B, Solid state · 1972 · 1.2K citations

Natural Sciences, Chemistry, Physics +17