Počet záznamů: 1
Calculation of transition matrix elements by nonsingular orbital transformations
- 1.0326970 - ÚOCHB 2010 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA MŠMT LC512; GA ČR GA203/05/0936
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: full CI * CASSGF * CASSI * corresponding orbital transformation * localized
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.315, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0173887
Počet záznamů: 1