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Symmetry adaptation of correlated states in the valence bond basis (1993)

Ramasesha, S. ; Soos, Z. G.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 98 (1993), S. 4015-4022

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.464031

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