Direct determination of pair natural orbitals

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Ground State of Two-Electron Atoms

1958 • 1,095 citations

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

Natural Orbitals in the Quantum Theory of Two-Electron Systems

1956 • 648 citations

Improved Theoretical Ground-State Energy of the Hydrogen Molecule

1968 • 587 citations

The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic molecules

1953 • 434 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

Superposition of Configurations and Atomic Oscillator Strengths—Carbon i and ii

1967 • 157 citations

Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States

1968 • 143 citations

Die L�sung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der nat�rlichen Einelektronenfunktionen

1963 • 137 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

Configuration-Interaction Calculation of H3 and H2

1965 • 131 citations

Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions

1959 • 111 citations

Ab initio calculations on small hydrides including electron correlation

1970 • 105 citations

Natural Orbitals for Hydrogen-Molecule Excited States

1966 • 101 citations

Atomic Multiconfiguration Self-Consistent-Field Wavefunctions

1969 • 98 citations

Approximation of d- and f-type orbitals by spherical gaussian functions

1973 • 89 citations

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

1966 • 45 citations

On the Calculations of Real Wave Functions In Natural Form for Two-Electron Systems

1963 • 31 citations

Valence-only correlation in LiH and BeH+

1968 • 11 citations

Direct determination of pseudonatural orbitals

1973 • 1 citations