MCSCF wave functions for excited states of polar molecules: Application to BeO

Spectra of diatomic molecules

1950 • 5,975 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Reduced Density Matrices in Quantum Chemistry

1976 • 700 citations

A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

1966 • 359 citations

MC-SCF. I. The multi-configuration self-consistent-field method

1973 • 330 citations

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

1968 • 322 citations

Computation of Molecular Properties and Structure

1968 • 232 citations

Assignment of the lowest 3Π and 1Π states of CaO, SrO, and BaO

1974 • 153 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

Argon ion and dye laser induced MgO B1Σ+-X1Σ+ and B1Σ+-A1Π photoluminescence spectra

1977 • 84 citations

SCF Calculations of the Electronic States of Magnesium Monoxide

1972 • 77 citations

Determination of the absolute chemiluminescence cross section and photon yield for the Ca(4s4p 3P) + N2O reaction

1978 • 75 citations

Electron Correlation in the Lowest Σ+1 State of Beryllium Oxide

1971 • 72 citations

Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Σ+ and d 1Σ+ states of NH

1977 • 71 citations

Low-Lying Energy Levels of Magnesium Oxide

1966 • 62 citations

Valence Excited States of BeO

1967 • 54 citations

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Valence Levels of Beryllium Oxide

1966 • 53 citations

Computed Potential Curve and Spectroscopic Constants for Beryllium Oxide Ground State in Molecular Orbital Approximation

1964 • 51 citations

Electronic structure of CaO. I

1978 • 50 citations

Role of Electron Correlation in a Priori Predictions of the Electronic Ground State of BeO

1972 • 47 citations

Computed Ground State properties of BeO, MgO, CaO and SrO in Molecular Orbital Approximation

1968 • 43 citations

Electronic Structure and Low-Lying Triplet States of CaO

1970 • 43 citations

The reaction of metastable Ca atoms with O2 and CO2

1978 • 42 citations

The lowest energy excited electronic state of BaO

1979 • 37 citations

Repulsive 3∑− and low-lying (⩾ 1.9 eV) 3∑+ states of BeO

1971 • 37 citations

The optimization of MCSCF functions by application of the generalized brillouin theorem: The LiH2 potential energy surface

1977 • 32 citations

Statistical and dynamical influences on electronic branching in reactions of ground- and excited-state alkaline earth atoms with molecular oxidants

1978 • 26 citations

Symmetry restricted multiconfiguration annihilation of single excitations. II. Applications: Electronic states of methylnitrene

1978 • 18 citations

On the electronic structure of the 2 1A1 state of methylene

1978 • 17 citations

Destruction of fast metastable hydrogen atoms passing through atomic helium

1973 • 13 citations

The synthetic construction of spin eigenfunctions in second quantization representation

1975 • 13 citations

Symmetry-adapted-multiconfiguration SCF wavefunctions via symmetry-restricted annihilation of single excitations. I.

1977 • 11 citations