Issue 10, 2000
From the journal:

Physical Chemistry Chemical Physics

On the determination of excitation energies using density functional theory†

David J. Tozera  and  Nicholas C. Handyb  

a Department of Chemistry, University of Durham, South Road, Durham, UK

b Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK

Abstract

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.

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Article information

DOI
https://doi.org/10.1039/A910321J
Article type
Paper
Submitted
23 Dec 1999
Accepted
29 Feb 2000
First published
07 Apr 2000

Phys. Chem. Chem. Phys., 2000,2, 2117-2121

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On the determination of excitation energies using density functional theory

D. J. Tozer and N. C. Handy, Phys. Chem. Chem. Phys., 2000, 2, 2117 DOI: 10.1039/A910321J

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