Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers

EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE

EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE- AND DOUBLE-ZETA B FUNCTION BASIS SETS FOR THE GROUND STATES OF NEUTRAL ATOMS FROM Z = 2 TO Z = 36

✍ Ignacio Ema; José M.Garcı́a De La Vega; Beatriz Miguel; Johannes Dotterweich; Ho 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 149 KB

Roothaan-Hartree-Fock (RHF) calculations have been carried out for the ground states of the atoms from helium to krypton using certain exponential-type functions, the Ꮾ functions. We report a compilation of single-and double-zeta (SZ and DZ) wave functions. A comparison with the conventional SZ and