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.
Calculations on some excited states of He−
✍ Scribed by I. Eliezer; Y. K. Pan
- Publisher
- Springer
- Year
- 1970
- Tongue
- English
- Weight
- 834 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1432-2234
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## 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 “collapsing” into a lower‐lying state, the prediagonalized Fock matrix is diagonaliz
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