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Calculation of transition matrix elements by nonsingular orbital transformations

SYSNO ASEP	0326970
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Calculation of transition matrix elements by nonsingular orbital transformations
Author(s)	Kývala, Mojmír (UOCHB-X)_{RID, ORCID}
Number of authors	1
Source Title	International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608 Roč. 109, č. 6 (2009), s. 1200-1227
Number of pages	28 s.
Language	eng - English
Country	US - United States
Keywords	full CI ; CASSGF ; CASSI ; corresponding orbital transformation ; localized
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GA203/05/0936 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000264573900005
DOI	10.1002/qua.21935
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2010

Number of the records: 1