Accuracy and limitations of the pseudopotential method

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

Philippe Durand, Jean‐Claude Barthelat · Theoretical Chemistry Accounts · 1975 · 896 citations

Natural Sciences, Chemistry, Physics +16

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 · 533 citations

Natural Sciences, Chemistry, Physics +17

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(<i>X</i>1Σ<i>g</i>+) and N2+(<i>X</i>2Σ<i>g</i>+, <i>A</i>2Π<i>u</i>, <i>B</i>2Σ<i>u</i>+) Molecular Ions

Paul E. Cade, Keith D. Sales, Arnold C. Wahl · The Journal of Chemical Physics · 1966 · 460 citations

Natural Sciences, Chemistry, Physics +16

General Theory of Pseudopotentials

B. J. Austin, Volker Heine, L. J. Sham · Physical Review · 1962 · 405 citations

Natural Sciences, Physics, Condensed Matter Physics +11

Correlation Energy for Atomic Systems

E. Clementi · The Journal of Chemical Physics · 1963 · 342 citations

Natural Sciences, Chemistry, Physics +17