Advertisement

Theoretical Chemistry Accounts

, Volume 99, Issue 4, pp 265–271 | Cite as

Extrapolation to the limit of a complete basis set for electronic structure calculations on the N2 molecule

  • Wim Klopper
  • Trygve Helgaker
Letter

Abstract.

Results obtained from nonrelativistic electronic structure calculations using finite Gaussian basis sets are extrapolated to the limit of a complete basis set, employing the results of explicitly correlated coupled-cluster calculations including singles and doubles substitutions (CCSD). For N2, the basis-set limits for the electronic binding energy, equilibrium bond length and harmonic vibrational wave number are established for the CCSD model including a perturbative correction for triples substitutions and for the internally contracted multireference configuration interaction method. The resulting numbers are in good agreement with experimental values.

Key words: Nitrogen molecule Electronic structure calculations Basis-set limit Binding energy Spectroscopic constants 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Wim Klopper
    • 1
  • Trygve Helgaker
    • 1
  1. 1.Department of Chemistry, University of Oslo, N-0315 Oslo, NorwayNO

Personalised recommendations