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Symmetry and equivalence restrictions in electronic structure calculationsA simple method for obtaining MCSCF orbitals and CI natural orbitals adapted to degenerate point groups, with full symmetry and equivalnece restrictions, is described. Among several advantages accruing from this method are the ability to perform atomic SCF calculations on states for which the SCF energy expression cannot be written in terms of Coulomb and exchange integrals over real orbitals, and the generation of symmetry-adapted atomic natural orbitals for use in a recently proposed method for basis set contraction.
Document ID
19880009936
Acquisition Source
Legacy CDMS
Document Type
Technical Memorandum (TM)
Authors
Bauschlicher, Charles W., Jr. (NASA Ames Research Center Moffett Field, CA., United States)
Taylor, Peter R. (Eloret Corp. Sunnyvale, Calif., United States)
Date Acquired
September 5, 2013
Publication Date
January 1, 1988
Subject Category
Solid-State Physics
Report/Patent Number
NAS 1.15:89252
NASA-TM-89252
Accession Number
88N19320
Funding Number(s)
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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