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Electronic transition dipole moment: A semi‐biorthogonal approach within valence universal coupled cluster framework
Author(s) -
Bhattacharya Debarati,
Vaval Nayana,
Pal Sourav
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24691
Subject(s) - biorthogonal system , dipole , excited state , valence (chemistry) , coupled cluster , oscillator strength , transition dipole moment , ground state , cluster (spacecraft) , atomic physics , moment (physics) , physics , quantum mechanics , chemistry , computer science , spectral line , molecule , wavelet transform , artificial intelligence , wavelet , programming language
Electronic dipole strengths (square of transition moments) and oscillator strengths are evaluated for various transitions, arising from the ground state to a few valence excited states. Parallel to two other methods of calculating the dipole strength within the Fock‐space multireference coupled cluster framework, a new semi‐biorthogonal approach is formulated and implemented in this article. This semi‐biorthogonal approach can evaluate dipole strengths at a lower computational effort than the biorthogonal approach without compromising on the accuracy. This new method is compared and tested against the previously developed expectation value and biorthogonal approach for various molecular transitions. © 2014 Wiley Periodicals, Inc.