Restricted density functional theory of linear time-dependent properties in open-shell molecules
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 1, 34-46 p.Article in journal (Refereed) Published
In this paper we report the derivation and the performance of a spin-restricted density functional formalism for linear time-dependent properties in open-shell molecules. The formalism is based on an exponential parameterization of the density operator with the response functions defined through Ehrenfest's principle. In addition to the derivation of formulas, details of implementation are given as well as a discussion of numerical results for excitation energies and dynamic polarizabilities for a selected set of radicals.
Place, publisher, year, edition, pages
2003. Vol. 119, no 1, 34-46 p.
ELECTRONIC ABSORPTION-SPECTRA, HYDROCARBON RADICAL CATIONS, EXCITATION-ENERGIES, RESPONSE THEORY, LOCAL-DENSITY, CONJUGATED MOLECULES, EXCITED-STATES, BASIS-SETS, APPROXIMATION, POLARIZABILITIES
Physical Sciences Chemical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-13643DOI: 10.1063/1.1577329ISI: 000183585400006OAI: oai:DiVA.org:kth-13643DiVA: diva2:326850
QC 201006242010-06-242010-06-222011-12-15Bibliographically approved