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Calculation of transition matrix elements by nonsingular orbital transformations
- 1.0326970 - ÚOCHB 2010 RIV US eng J - Journal Article
Kývala, Mojmír
Calculation of transition matrix elements by nonsingular orbital transformations.
International Journal of Quantum Chemistry. Roč. 109, č. 6 (2009), s. 1200-1227. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA MŠMT LC512; GA ČR GA203/05/0936
Institutional research plan: CEZ:AV0Z40550506
Keywords : full CI * CASSGF * CASSI * corresponding orbital transformation * localized
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.315, year: 2009
A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transformation of the linear expansion coefficients of a full CI wave function under a nonsingular transformation of the molecular-orbital basis.
Permanent Link: http://hdl.handle.net/11104/0173887
Number of the records: 1