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

doi:10.1063/1.478615

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

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 language	English (US)
Pages (from-to)	7123-7126
Number of pages	4
Journal	Journal of Chemical Physics
Volume	110
Issue number	15
DOIs	https://doi.org/10.1063/1.478615
State	Published - Apr 15 1999

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.478615

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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.",

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AU - Pople, John A.

AU - Rassolov, Vitaly A.

AU - Ratner, Mark A.

AU - Redfern, Paul C.

AU - Curtiss, Larry A.

PY - 1999/4/15

Y1 - 1999/4/15

N2 - 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.

AB - 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.

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The relativistic Dirac-Coulomb-Fock effect on atomization energies

Abstract

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