Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self-Consistent Field Study

The Conservation of Orbital Symmetry

1969 • 3,870 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Electronic Spectra of Polyatomic Molecules

1941 • 1,350 citations

Conservation of orbital symmetry

1968 • 974 citations

The Bakerian Lecture, The spectra and structures of free methyl and free methylene

1961 • 485 citations

Ultraviolet spectra and excited states of ethylene and its alkyl derivatives

1969 • 476 citations

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

1966 • 422 citations

Sigma molecular orbital theory

1970 • 198 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

Complete multi-configuration self-consistent field theory

1967 • 164 citations

Ab InitioCalculation of the Helium-Helium<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>Σ</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow><mml:mrow /><mml:mrow /><mml:mrow><mml:mo>+</mml:mo></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>Potential at Intermediate and Large Separations

1970 • 145 citations

The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions

1969 • 121 citations

Electron Paramagnetic Resonance of Triplet CH2

1970 • 119 citations

Non-least-motion potential surfaces. Dimerization of methylenes and nitroso compounds

1970 • 116 citations

Analytical Methods in Hartree-Fock Self-Consistent Field Theory

1961 • 107 citations

Applicability of Roothaan's Self-Consistent Field Theory

1960 • 107 citations

New theoretical evidence for the nonlinearity of the triplet ground state of methylene

1970 • 98 citations

LCAO-SCF Computations for Ethylene

1968 • 93 citations

Theoretical Study of the Σ+1, 3Σ+, 3Π, 1Π States of NaLi and the Σ+2 State of NaLi+

1970 • 90 citations

Assignments in the Ultraviolet Spectra of Olefins

1968 • 85 citations

Interpretation of Open-Shell SCF Calculations on the T and V States of Ethylene

1970 • 72 citations

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

1969 • 71 citations

Extended Hartree—Fock Wavefunctions: General Theory of Optimized-Valence Configurations and Its Application to Diatomic Molecules

1967 • 70 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms

1969 • 59 citations

The incorporation of quadratic convergence into open-shell self-consistent field equations

1970 • 57 citations

Optimized Valence Configurations and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1970 • 53 citations

Calculation of Wavefunctions for the Excited States of Polyatomic Molecules

1970 • 39 citations

Chemical Behaviour of Difluorocarbene, and the Dissociation of the Carbon—Carbon Bond in Tetra-fluoroethylene

1965 • 22 citations

Alternative Technique for the Calculation of Single-Determinant Open-Shell SCF Functions Which Are Eigenfunctions of S2

1970 • 22 citations

Solution of the Hartree–Fock problem by expansion onto nested bases

1970 • 16 citations

Excited-State Variational Calculations with Orthogonality Constraint

1970 • 11 citations

Estimate of Singlet–Triplet Manifold Separation in Methylene

1969 • 9 citations