Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems

被引：478

作者：

Grimme, S ^{[1
]}

Parac, M ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

CHEMPHYSCHEM | 2003年 / 4卷 / 03期

关键词：

arenes; density functional calculations; excited states;

D O I：

10.1002/cphc.200390047

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：

Unexpected failures of the popular time-dependent DFT (TDDFT) method for the pi --> pi* excited A A states (see figure) of large aromatic molecules are reported. A very probable reason for this behaviour is the underestimated interaction of important ionic components in the corresponding L-a-state wavefunctions with current standard functionals.

引用

页码：292 / +

页数：5

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