The relativistic Dirac-Coulomb-Fock effect on atomization energies

Gary S. Kedziora, John A. Pople, Vitaly A. Rassolov, Mark A. Ratner, Paul C. Redfern, Larry A. Curtiss

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Abstract

We have used a second-order perturbation treatment of the Dirac-Coulomb-Hartree-Fock method to estimate relativistic contributions to energies in the G2/97 test set. The one-electron relativistic effect on atomization energies of molecules containing first- and second-row atoms nearly always reduces binding. When the relativistic corrections are included in G3 theory and assessed on the G2/97 test set, there is little change in overall performance.

Original languageEnglish
Pages (from-to)7123-7126
Number of pages4
JournalJournal of Chemical Physics
Volume110
Issue number15
DOIs
Publication statusPublished - Apr 15 1999

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Kedziora, G. S., Pople, J. A., Rassolov, V. A., Ratner, M. A., Redfern, P. C., & Curtiss, L. A. (1999). The relativistic Dirac-Coulomb-Fock effect on atomization energies. Journal of Chemical Physics, 110(15), 7123-7126. https://doi.org/10.1063/1.478615