On the determination of excitation energies using density functional theory

被引：206

作者：

Tozer, DJ

Handy, NC

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2000年 / 2卷 / 10期

关键词：

D O I：

10.1039/a910321j

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：

The use of time-dependent density functional theory (TDDFT) is considered for the determination of electronic excitation energies. Using beryllium and methylene as examples, we highlight (i) problems with Rydberg excitations arising from neglect of the integer discontinuity in the potential; (ii) the absence of pure double excitations in calculations using conventional exchange-correlation functionals; (iii) quantitative differences between excitation energies determined using TDDFT and the 'delta SCF' method; (iv) non-additivity of excitation energies calculated using TDDFT from different electronic states; (v) an apparent failure to predict single excitations to states that are lower than the reference states and (vi) the difference in quality between excitations to singlet and triplet states.

引用

页码：2117 / 2121

页数：5

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