Structures and bond energies of the noble gas complexes NgBeO (NgAr, Kr, Xe)

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

Natural Sciences, Chemistry, Physics +11

Note on an Approximation Treatment for Many-Electron Systems

CHR. KN. MØLLER, M. S. Plesset · Physical Review · 1934 · 14.6K citations

Natural Sciences, Physics, Quantum Chemistry +11

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 10K citations

Natural Sciences, Chemistry, Physics +17

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

J. Stephen Binkley, John A. Pople, Warren J. Hehre · Journal of the American Chemical Society · 1980 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +7