Tunneling splittings in vibrational spectra of non-rigid molecules

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations

Primitive Basis Sets, Engineering, Many-body Quantum Physic +19

Ab initio molecular orbital theory

Wong Ot · Journal of Molecular Structure THEOCHEM · 1987 · 4.5K citations

Engineering, Physics, Natural Sciences +4

The vibration-rotation problem in triatomic molecules allowing for a large-amplitude bending vibration

Jon T. Hougen, P. R. Bunker, J. W. C. Johns · Journal of Molecular Spectroscopy · 1970 · 598 citations

Vibronic Interaction, Engineering, Physics +10