Non-adiabatic coupling matrix elements <Ψz|∂/∂Q|Ψβ> for large CI wavefunctions

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

1970 • 4,990 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

Intramolecular Radiationless Transitions

1968 • 1,203 citations

Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

1978 • 1,007 citations

Energy extrapolation in CI calculations

1975 • 1,001 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 831 citations

Dynamical Jahn-Teller Effect in Hydrocarbon Radicals

1960 • 196 citations

An Extension of the Phillips System of C_{2} and a Survey of C_{2} States.

1963 • 183 citations

Nonadiabatic interaction in unimolecular decay. III. Selection and propensity rules for polyatomic molecules

1977 • 123 citations

Geometry of Molecules. I. Wavefunctions for Some Six- and Eight-Electron Polyhydrides

1966 • 116 citations

Ab initio study of the mixing of valence and Rydberg states in O2: CI potential curves for the3Σu−,3Δu and3Πu states

1975 • 113 citations

The valence states of C2: A configuration interaction study

1979 • 111 citations

AB initio vibrational analysis of the Schumann—Runge bands and the neighboring absorption region of molecular oxygen

1976 • 109 citations

Ab initio investigation of the HCO+ and COH+ molecule-ions: Structure and potential surfaces for dissociation in ground and excited states

1975 • 79 citations

Theoretical study of the vertical electronic spectrum of O2: Mixing of valence and Rydberg states

1975 • 76 citations

Mixed valence—Rydberg states

1975 • 65 citations

Nonadiabatic interactions in unimolecular decay. II. Simplified formalism

1977 • 51 citations

Theoretical study of the electronic transition moment for the d 3IIga 3IIu band system of the C2 molecule

1978 • 36 citations

Non-adiabatic interactions in unimolecular decay. I

1975 • 31 citations

A b i n i t i o CI calculation of the radiationless transition of the 1(nπ) state of formaldehyde

1978 • 30 citations

Eine SCF-MO-CI-Berechnung des C₂ -Moleküls mit einer atomaren Basis von kontrahierten Gauß-Funktionen / An scf-mo-cl calculation of the c₂ molecule using an atomic basis of contracted gaussian lobe functions

1972 • 26 citations

An SCF and MRD-CI study of the ground and excited states of the He + H2 system. II. Quenching of HD (1Σ+u) fluorescence and other energy transfer processes

1979 • 25 citations

The Fox-Herzberg System of the C_{2} Molecule.

1949 • 23 citations

Ab Initio Calculations for Reaction Surfaces Involving Free Radicals

1974 • 16 citations