Ab initio calculation of the two lowest excited states of H2S relevant for the photodissociation in the first continuum

Individualized configuration selection in CI calculations with subsequent energy extrapolation

Robert J. Buenker, Sigrid D. Peyerimhoff · Theoretical Chemistry Accounts · 1974 · 1.3K citations

Numerical Analysis, Mathematical Programming, Large-scale Global Optimization +11

Individualized configuration selection in CI calculations with subsequent energy extrapolation

Robert J. Buenker, Sigrid D. Peyerimhoff · Theoretica Chimica Acta · 1974 · 870 citations

Numerical Analysis, Mathematical Programming, Large-scale Global Optimization +11

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

Wilfried Meyer, P. Rosmus · The Journal of Chemical Physics · 1975 · 532 citations

Engineering, Theoretical Inorganic Chemistry, Electron Correlation Effects +16

Gaussian Expansion of Hydrogen-Atom Wavefunctions

Jerry L. Whitten · The Journal of Chemical Physics · 1963 · 202 citations

Quantum Dynamic, Electron Density, Gaussian Functions +14

Electronic Spectra and Structure of Sulfur Compounds

Stuart Thompson, D. G. Carroll, F. H. Watson et al. · The Journal of Chemical Physics · 1966 · 154 citations

Electronic Spectra, Lower-energy Electronic States, Engineering +12