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On the calculation of transition moments between states described in different orbital basis
Author(s) -
Bauschlicher Charles W.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050511
Subject(s) - basis (linear algebra) , moment (physics) , transition (genetics) , work (physics) , statistical physics , transition state , physics , mathematics , quantum mechanics , chemistry , geometry , biochemistry , catalysis , gene
The organization of a computer code to compute transition moments between states described in different orbital basis sets (a nonorthogonal transition moment) is described. The code is organized to minimize redundant work and allow efficient threshold checking. Three sample calculations are presented.