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Cluster expansion of the wavefunction: Symmetry-adapted-cluster (sac) theory for excited states

โœ Scribed by K. Hirao; H. Nakatsuji


Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
621 KB
Volume
79
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Cluster expansion of the wavefunction. E
โœ Hiroshi Nakatsuji ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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.

Cluster expansion of the wavefunction. E
โœ N. Nakatsuji ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 212 KB

A method for excited states is givepn on the bzsis of the symmetry-adapted-cluster (SAC) expansion method. It is based on the fact that the SAC expansion method &es inci;lentally a set of excited functions which satisfies the Brillouin theorem with the ground state.

Molecular application of the generalized
โœ Shigeyoshi Yamamoto; Kimihiko Hirao ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 428 KB

The generalized version of the symmetry adapted cluster theory (GSAC) which has been developed recently is nearly sizeconsistent and applicable to general classes of nonclosed-shell systems. The generality and the accuracy of the method have been tested for the symmetric dissociation of H,O. The ele

Cluster expansion of the wavefunction. P
โœ H. Nakatsuji; K. Hirao ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 245 KB

We have discussed the utility of the cluster expansion of the wavefunction and proposed a pseudo+rbital theory which constitutes a generalization of the orbital-theoretic idea It has been applied to the calculation of spin densities of the fustrow atoms. The results are encouraging in comparison wit

Cluster expansion of the wavefunction. S
โœ Hiroshi Nakatsuji; Teijiro Yonezawa ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 497 KB

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