Advertisement

Theoretical Chemistry Accounts

, Volume 97, Issue 1–4, pp 119–124 | Cite as

Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

  • Karin Eichkorn
  • Florian Weigend
  • Oliver Treutler
  • Reinhart Ahlrichs
Article

Abstract.

We present auxilliary basis sets for the atoms H to At – excluding the Lanthanides – optimized for an efficient treatment of molecular electronic Coulomb interactions. For atoms beyond Kr our approach is based on effective core potentials to describe core electrons. The approximate representation of the electron density in terms of the auxilliary basis has virtually no effect on computed structures and affects the energy by less than 10−4 a.u. per atom. Efficiency is demonstrated in applications for molecules with up to 300 atoms and 2500 basis functions.

Key words: RI density functional theory Fitting basis sets Auxiliary basis sets 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Copyright information

© Springer-Verlag Berlin Heidelberg 1997

Authors and Affiliations

  • Karin Eichkorn
    • 1
  • Florian Weigend
    • 1
  • Oliver Treutler
    • 1
  • Reinhart Ahlrichs
    • 1
  1. 1.Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe, D-76128 Karlsruhe, GermanyDE

Personalised recommendations