SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

R. Ditchfield, Warren J. Hehre, John A. Pople · The Journal of Chemical Physics · 1971 · 10.4K citations

Extended Basis Set, Engineering, Theoretical Inorganic Chemistry +23

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions

B. Huron, Jean‐Paul Malrieu, P. Rancurel · The Journal of Chemical Physics · 1973 · 1.3K citations

Numerical Analysis, Spectral Theory, Quantum Dynamic +22

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

<i>Molecular Photoelectron Spectroscopy</i>

D. W. Turner, Christopher A. Baker, A. D. Baker et al. · Physics Today · 1972 · 1.2K citations

Engineering, Physics, Photochemistry +8

A Discussion on photoelectron spectroscopy - Molecular photoelectron spectroscopy

D. W. Turner · Philosophical Transactions of the Royal Society of London Series A Mathematical and Physical Sciences · 1970 · 591 citations