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State-selective core-optimized spin-coupled theory

✍ Scribed by S. J. McNicholas; F. R. Manby

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
161 KB
Volume
74
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 q : X 2 ⌺ q , and 2 u 1, 2 2 ⌸ . The extension of the model to resonance states and the core-optimization of u multi-configurational excited-state wave functions is discussed.

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