Theoretica chimica acta

, Volume 52, Issue 3, pp 231–251

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

  • David F. Feller
  • Klaus Ruedenberg
Original Investigations

DOI: 10.1007/BF00547681

Cite this article as:
Feller, D.F. & Ruedenberg, K. Theoret. Chim. Acta (1979) 52: 231. doi:10.1007/BF00547681

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.

Key words

Extended even-tempered orbital bases 

Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • David F. Feller
    • 1
  • Klaus Ruedenberg
    • 1
  1. 1.Ames Laboratory, USDOE, and Department of ChemistryIowa State UniversityAmesUSA
  2. 2.Chemistry DepartmentUniversity of WashingtonSeattle, Washington

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