ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A new Green's functions oriented formulation of multiconfigurational response theory is presented. The consistent use of Fourier integrals simplifies the formalism considerably with respect to previous derivations and leads to compact expressions for (exact and) approximate response functions of arbitrary orders. Applications of multiconfigurational linear response (MCLR) theory to the interpretation of depletion spectra of Li4, Na4, and Na6 clusters are shown. The results are compared to those obtained from large-scale configuration interaction calculations, illustrating that MCLR yields an adequate description of optically allowed transitions and oscillator strengths provided an appropriate active space has been chosen.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464086
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