NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Negative-energy states in the Dirac-Hartree-Fock problem - The effect of omission of two-electron integrals involving the small componentThe effect of omission of two-electron integrals involving basis functions for the small component of the wavefunction on the eigenvalue spectrum in the Dirac-Hartree-Fock problem is studied. From an analysis of the Fock matrix it is shown that omission of these integrals moves the negative-energy states down, not up. Their complete omission does not give rise to intruder states. The appearance of intruder states occurs when only some of the core integrals are omitted, due to the nature of particular contraction schemes used for the core basis functions. Use of radially localized functions rather than atomic functions alleviates the intruder state problem.
Document ID
19930048124
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Dyall, Kenneth G.
(Eloret Inst., Palo Alto; NASA, Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
August 7, 1992
Publication Information
Publication: Chemical Physics Letters
Volume: 196
Issue: 2-Jan
ISSN: 0009-2614
Subject Category
Atomic And Molecular Physics
Accession Number
93A32121
Funding Number(s)
CONTRACT_GRANT: NCC2-552
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available