Ramasesha, S. ; Soos, Z. G. (1993) Symmetry adaptation of correlated states in the valence bond basis Journal of Chemical Physics, 98 (5). pp. 4015-4022. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v98/i5/p4015_...
Related URL: http://dx.doi.org/10.1063/1.464031
Abstract
Symmetry-adapted linear combinations of valence-bond (VB) diagrams are constructed for arbitrary point groups and total spin S using diagrammatic VB methods. VB diagrams are related uniquely to invariant subspaces whose size reflects the number of group elements; their nonorthogonality leads to sparser matrices and is fully incorporated into a binary integer representation. Symmetry-adapated linear combinations of VB diagrams are constructed for the 1764 singlets of a half-filled cube of eight sites, the 2.8 million π-electron singlets of anthracene, and for illustrative S≥0 systems.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 39463 |
| Deposited On: | 13 May 2011 05:21 |
| Last Modified: | 13 May 2011 05:21 |
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