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State‐selective core‐optimized spin‐coupled theory
Author(s) -
McNicholas S. J.,
Manby F. R.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:2<97::aid-qua6>3.0.co;2-a
Subject(s) - core (optical fiber) , state (computer science) , spin (aerodynamics) , spin states , physics , atomic physics , computer science , thermodynamics , algorithm , optics
The first core‐optimized spin‐coupled description of excited states is presented, based on the core‐optimized spin‐coupled theory of Gerratt and co‐workers and the state‐selective spin‐coupled theory of Doggett et al. The approach realizes for excited states, for which Gerratt propounded for the ground state, a fully variational description with a single configuration of nonorthogonal orbitals and core orbitals. The model is applied to the 1 S e states of Be and to three low‐lying states of Be 2 + : X 2 Σ u + , and 1, 2 2 Π u . The extension of the model to resonance states and the core‐optimization of multi‐configurational excited‐state wave functions is discussed. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 97–102, 1999