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Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
2001 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 115, no 22, 10323-10334 p.Article in journal (Refereed) Published
Abstract [en]

Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown to be convergent in the whole frequency region. This was achieved through the incorporation of phenomenological damping factors that lead to complex response function values.

Place, publisher, year, edition, pages
2001. Vol. 115, no 22, 10323-10334 p.
Keyword [en]
Eigenvalues and eigenfunctions, Ground state, Hydrogen inorganic compounds, Light absorption, Light scattering, Matrix algebra, Methane, Nonlinear optics, Perturbation techniques, Quantum theory, Refractive index, Electric dipole polarizabilities, Figures-of merit, Linear response function, Multiconfigurational self-consistent field theory, Time dependent self consistent field theory, Time-dependent Hartree-Fock approximation, Approximation theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198808DOI: 10.1063/1.1415081ScopusID: 2-s2.0-0035830266OAI: oai:DiVA.org:kth-198808DiVA: diva2:1058923
Note

QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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