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Some Aspects of the Implementation of Double Group Symmetry and Electron Correlation in Molecular 4-Component CalculationsThe efficient implementation of method for electron correlation in molecular 4-component calculations demands that symmetry be exploited where possible. Algorithms for the construction of matrices and the transformation of integrals over symmetry-adapted basis functions, where the point group is restricted to D(sub 2h) and subgroups, will be presented. The merits of keeping the primitive integrals in the scalar basis will be compared with those of transforming them to the 2-spinor basis.
Document ID
20010062305
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Dyall, Kenneth G.
(Eloret Corp. Palo Alto, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Atomic And Molecular Physics
Meeting Information
Meeting: ESF Workshop on 4-Component Methods for Atoms and Molecules
Location: Oxford
Country: United Kingdom
Start Date: April 9, 1994
End Date: April 12, 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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