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Integral dependent spin couplings in CI calculationsAlthough the number of ways to combine Slater determinants to form spin eigenfunctions increases rapidly with the number of open shells, most of these spin couplings will make only a small contribution to a given state, provided the spin coupling is chosen judiciously. The technique of limiting calculations to the interacting subspace pioneered by Bunge (1970) was employed by Munch and Davidson (1975) to the vanadium atom. The use of an interacting space looses its advantage in more complex cases. However, the problem can always be reduced to only one interacting spin coupling by making the coefficients integral dependent. The present investigation is concerned with the performance of integral dependent interacting couplings, taking into account the results of three test calculations.
Document ID
19820050764
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Iberle, K.
(Washington Univ. Seattle, WA, United States)
Davidson, E. R.
(Washington, University Seattle, WA, United States)
Date Acquired
August 10, 2013
Publication Date
June 1, 1982
Publication Information
Publication: Journal of Chemical Physics
Volume: 76
Subject Category
Atomic And Molecular Physics
Accession Number
82A34299
Distribution Limits
Public
Copyright
Other

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