A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Roothaan-Hartree-Fock atomic wavefunctions

E. Clementi, C. Roetti · Atomic Data and Nuclear Data Tables · 1974 · 5.5K citations

New Developments in Molecular Orbital Theory

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

Natural Sciences, Chemistry, Physics +14

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

Thom H. Dunning · The Journal of Chemical Physics · 1970 · 5K citations

Natural Sciences, Chemistry, Physics +15

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

Per‐Olov Löwdin · Physical Review · 1955 · 3.6K citations

Natural Sciences, Physics, Quantum Mechanics +14

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

Arthur J. H. Wachters · The Journal of Chemical Physics · 1970 · 3.4K citations

Natural Sciences, Chemistry, Physics +13