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SCF methods for excited states

✍ Scribed by Ernest R. Davidson; Larilyn Zeller Stenkamp


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
512 KB
Volume
10
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES


An SCF technique for excited states
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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.

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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 β€œcollapsing” into a lower‐lying state, the prediagonalized Fock matrix is diagonaliz