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Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

✍ Scribed by Hiroshi Nakatsuji

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
580 KB
Volume
67
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

Cluster expansion of the wavefunction. E
Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
✍ Hiroshi Nakatsuji πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 356 KB

We have summarized the solutions of the SAC (symmetry-adapted-cluster) and SAC CI theories for the study of electron correlations in ground and excited states, respectively. Variational and non-variational solutions are considered for both theories and their features are discussed.

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The SAC (symmetry adapted cluster)/SAC-CI method is applied to the ground and excited states of magnesium porphin (MgP). The rr interaction between the Mg atom and the porphin ring is small and, therefore, the essential difference between MgP and free base porphin (FBP) lies in symmetry; the former

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Clectron correlatton efiects on mner-valence lonizatlon and its satelhtes III water are studled by syxmetry\_ad3ptedcluster (SW and SAC Cl theoncs. The cluster approximation of electron seems co be adequate even for the shake-up (simultaneous lonnxion-excnation) process as it is ior ordinary excitat