Restricted density functional theory of linear time-dependent properties in open-shell molecules

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

ELECTRONIC ABSORPTION-SPECTRA

HYDROCARBON RADICAL CATIONS

EXCITATION-ENERGIES

RESPONSE THEORY

LOCAL-DENSITY

CONJUGATED MOLECULES

EXCITED-STATES

BASIS-SETS

APPROXIMATION

POLARIZABILITIES

Physics

Fysik

Chemistry

Kemi

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