Theoretical Chemistry Accounts

, Volume 97, Issue 1, pp 177–184

Direct relativistic MP2: properties of ground state CuF, AgF and AuF

  • Jon K. Laerdahl
  • Trond Saue
  • Knut Faegri Jr.
Article

DOI: 10.1007/s002140050251

Cite this article as:
Laerdahl, J., Saue, T. & Faegri Jr., K. Theor Chem Acta (1997) 97: 177. doi:10.1007/s002140050251

Abstract.

A computer program for the calculation of the MP2 energy correction for a Kramers-restricted Dirac-Hartree-Fock four component wave-function is presented. In the spirit of the integral-driven direct SCF scheme the algorithm has been developed as direct MP2, calculating integrals as they are needed and avoiding the integral storage bottle-neck of conventional MP2. Relativistic MP2 is applied to ground state (1Σ+) CuF, AgF and AuF.

Key words: Direct methodsRelativistic effectsMP2Ground state properties: CuFAgFAuF

Copyright information

© Springer-Verlag Berlin Heidelberg 1997

Authors and Affiliations

  • Jon K. Laerdahl
    • 1
  • Trond Saue
    • 1
  • Knut Faegri Jr.
    • 1
  1. 1.Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway NO