Calculation of harmonic force constants from Hartree-Fock-Roothaan wavefunctions

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Dynamical Theory of Crystal Lattices

1955 • 10,405 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Forces in Molecules

1939 • 3,570 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Accurate Electronic Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1960 • 692 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

1968 • 626 citations

Improved Theoretical Ground-State Energy of the Hydrogen Molecule

1968 • 587 citations

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

1963 • 502 citations

Scaling problem, virial theorem, and connected relations in quantum mechanics

1959 • 502 citations

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

1968 • 322 citations

THE LYMAN BANDS OF MOLECULAR HYDROGEN

1959 • 315 citations

The stability of a wavefunction under a perturbation

1961 • 125 citations

The electrostatic calculation of molecular energies - II. Approximate wave functions and the electrostatic method

1954 • 115 citations

On Errors in Hartree—Fock Calculations

1963 • 82 citations

Comparison of Experimentally Derived and Theoretically Calculated Derivatives of the Energy, Kinetic Energy, and Potential Energy for CO

1966 • 80 citations

Stationary Properties of the Hartree-Fock Approximation

1961 • 79 citations

Ab Initio Studies of Small Molecules Using 1s Gaussian Basis Functions. I. Exploratory Calculations

1967 • 68 citations

Ab Initio Calculation of Harmonic Force Constants

1966 • 65 citations

Forces in Molecules. I. Application of the Virial Theorem

1960 • 62 citations

Ab Initio Calculation of Harmonic Force Constants. II. Application to Gaussian Wavefunctions for H2+

1969 • 24 citations

Hellmann–Feynman Theorem for Multiconfiguration Self-Consistent Field Theory and Correlation Energy

1969 • 23 citations

Das SCF-LCGO-MO-Verfahren. II. Das H₂-Molekül

1965 • 21 citations

Force Constants in Hartree–Fock Theory

1970 • 21 citations

Varying Orbital Exponents in Molecular Orbital Theory

1962 • 9 citations