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An SCF technique for excited states

✍ Scribed by Renato Colle; Alessandro Fortunelli; Oriano Salvetti

Publisher
Springer
Year
1987
Tongue
English
Weight
602 KB
Volume
71
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

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The form&m recently developed by Poplc and co-workers for restricted Ilartree-Fock calculattons on high spin ogcn sliells is extended to ;1 general trcatmcnt of singly cxclted states. The limrtations of the method and possible alternativr approachcs are briefly discussed.

Converging SCF calculations on excited s
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✍ P. CorrΓͺa De Mello; M. Hehenberger; M. C. Zernert πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 414 KB

## Abstract A practical scheme for the calculation of excited states of the same symmetry as a given reference state is outlined in the context of the Hartree‐Fock method. In order to prevent the excited state from β€œcollapsing” into a lower‐lying state, the prediagonalized Fock matrix is diagonaliz

SCF CI calculations on HCN excited state
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SCF CI bendi-g curxes for the ground and first four low lying singlet excited states of HCN were calculated using the e.xperimental equiliirium distances\_ No other r A" state appears close to 1 r A". We agree with former theoretical studies suggesting that one of the fmt two low lying excited state