Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

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

1955 • 3,424 citations

Atomic Shielding Constants

1930 • 2,758 citations

Our Knowledge of the Fundamental Constants of Physics and Chemistry in 1965

1965 • 383 citations

Generalized brillouin theorem for multiconfigurational <scp>SCF</scp> theories

1968 • 322 citations

Molecular SCF Calculations on CH₄, C₂H₂, C₂H₄, C₂H₆, BH₃, B₂H₆, NH₃, and HCN

1966 • 248 citations

Calculation of the Barrier to Internal Rotation in Ethane

1963 • 185 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. II. HCHO, CO

1969 • 157 citations

Self-Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane

1965 • 142 citations

On the basis of orbital theories

1955 • 120 citations

Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set

1967 • 119 citations

New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) Wavefunctions

1972 • 116 citations

Molecular <scp>MC</scp>–<scp>SCF</scp> calculations

1970 • 113 citations

Convergence studies in configuration interaction calculations

1968 • 83 citations

Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. III C–H and C–C Bonds

1970 • 82 citations

Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4

1967 • 82 citations

Relaxation during internal rotation ethane and hydrogen peroxyde

1970 • 72 citations

Ethylene Molecule in a Gaussian Basis. II. Contracted Bases

1967 • 67 citations

Two-configuration, self-consistent field theory

1966 • 56 citations

Formald�hyde: calcul de l'�nergie dans l'�tat fondamental par une m�thode de perturbation

1970 • 49 citations

GF calculation with minimal and extended basis sets for H2O, NH3, CH4 and H2O2

1969 • 32 citations

Configuration-interaction calculations for the ground state of OF2, NO 2 ? , CN?: Canonical orbitals and exclusive orbitals

1969 • 24 citations

Die horizontale Korrelation in ?-Elektronensystemen und ihre Beschreibung durch Elektronenpaarfunktionen

1967 • 23 citations

Use of perturbation methods for the study of configuration interaction effects

1970 • 21 citations

Iterative Quadratically Convergent Algorithm for Solving the General Hartree—Fock—Roothaan Equations

1967 • 16 citations

Quadratically Convergent Iteration Procedure for Self-Consistent Calculations

1968 • 9 citations