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

被引：90

作者：

Rinkevicius, Z ^{[1
]}

Tunell, I ^{[1
]}

Salek, P ^{[1
]}

Vahtras, O ^{[1
]}

Ågren, H ^{[1
]}

机构：

[1] Royal Inst Technol, Lab Theoret Chem, SE-10044 Stockholm, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 01期

关键词：

D O I：

10.1063/1.1577329

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2003 American Institute of Physics.

引用

页码：34 / 46

页数：13

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