期刊
CHEMICAL PHYSICS LETTERS
卷 389, 期 1-3, 页码 39-42出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2004.03.051
关键词
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The nature and energetics of the low-lying singlet states of polyenes have presented significant challenges for electronic structure methods. This is particularly true for conventional implementations of time-dependent density functional theory (TDDFT), which, because of their use of the adiabatic approximation, have difficulty in describing states of 'doubly-excited character'. We show that use of our recently developed 'Dressed TDDFT' approach provides a compact and accurate method for treating these doubly excited states, by use of a frequency-dependent exchange-correlation kernel. We present results for the vertical absorption energy for the 2(1)A(g) states of butadiene and hexatriene, and the vertical fluorescence and 0-0 transitions for the 2(1)A(g) state of butadiene. (C) 2004 Elsevier B.V. All rights reserved.
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