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Electron Correlation in 4-Component Relativistic CalculationsThe full 4-component Dirac-Coulomb equation can nowadays be used in molecular calculations, The first step in solving this relativistic many-electron equation usually consists of solving the closed or open-shell Diarc-Fock equations. Like in non-relativistic calculations the outcome does not account for the effects of electron correlation. This can in principle be remedied by developing relativistic variants of electron correlation methods like Configuration Interaction or Coupled Cluster. In this talk the differences and similarities of such relativistic approaches as compared to non-relativistic methods will be reviewed. Results of Configuration Interaction calculations on the PtH molecule and on the MeF(sub 6, sup 2-) (Me= Co, Rh, Ir) complexes will be presented to give an impression of the kind of results that currently can be obtained.
Document ID
20010122273
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Visscher, Luuk
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Theoretical Mathematics
Meeting Information
Meeting: Relativistic Pseudopotentials
Location: Toulouse
Country: France
Start Date: May 7, 1994
End Date: May 9, 1994
Sponsors: European Science Foundation
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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