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

Research output: Contribution to journalArticle

37 Citations (Scopus)

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
Publication statusPublished - Apr 15 1999

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atomizing
Atomization
Atoms
Molecules
Electrons
relativistic effects
perturbation
energy
estimates
atoms
molecules
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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.

The relativistic Dirac-Coulomb-Fock effect on atomization energies. / Kedziora, Gary S.; Pople, John A.; Rassolov, Vitaly A.; Ratner, Mark A; Redfern, Paul C.; Curtiss, Larry A.

In: Journal of Chemical Physics, Vol. 110, No. 15, 15.04.1999, p. 7123-7126.

Research output: Contribution to journalArticle

Kedziora, GS, Pople, JA, Rassolov, VA, Ratner, MA, Redfern, PC & Curtiss, LA 1999, 'The relativistic Dirac-Coulomb-Fock effect on atomization energies', Journal of Chemical Physics, vol. 110, no. 15, pp. 7123-7126.
Kedziora GS, Pople JA, Rassolov VA, Ratner MA, Redfern PC, Curtiss LA. The relativistic Dirac-Coulomb-Fock effect on atomization energies. Journal of Chemical Physics. 1999 Apr 15;110(15):7123-7126.
Kedziora, Gary S. ; Pople, John A. ; Rassolov, Vitaly A. ; Ratner, Mark A ; Redfern, Paul C. ; Curtiss, Larry A. / The relativistic Dirac-Coulomb-Fock effect on atomization energies. In: Journal of Chemical Physics. 1999 ; Vol. 110, No. 15. pp. 7123-7126.
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