Large scale contracted MC–CI calculations on acetylene and its dissociation into two CH(2Π) radicals

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

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

1980 • 3,584 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

1981 • 1,087 citations

A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

1980 • 698 citations

Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations

1980 • 342 citations

New spectra of the CH molecule

1969 • 244 citations

Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functions

1979 • 128 citations

Valence excited states of CH. I. Potential curves

1973 • 125 citations

The vinylidene-acetylene rearrangement. A self-consistent electron pairs study of a model unimolecular reaction

1978 • 118 citations

PNO–CI (pair-natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

1975 • 85 citations

Structures and energies of cumulene carbenes

1979 • 60 citations

The direct configuration interaction method with a contracted configuration expansion

1977 • 55 citations

A potential energy surface for the ground state of acetylene, H₂C₂([Xtilde]¹Σ_g⁺)

1980 • 47 citations

Theoretical study of the formation of acetylene from two CH fragments

1981 • 13 citations