, Volume 52, Issue 3, pp 231-251

Systematic approach to extended even-tempered orbital bases for atomic and molecular calculations

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Abstract

Explicit formulas are established for simply generating arbitrarily large basis sets of optimal even-tempered Gaussian primitives which systematically approach complete bases for the entire function space. These bases, moreover, reproduce the corresponding optimal atomic SCF wavefunctions extremely closely and permit an extrapolation of the SCF energies to the Hartree-Fock limit. On the basis of the detailed quantitative information available from these calculations a simple general procedure is formulated for generating optimal even-tempered basis sets for molecular calculations.

Dedicated to Professor Dr. Hermann Hartmann on the occasion of his 65th birthday.