Calculating excited state properties using Kohn-Sham density functional theory
The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anharmonic vibrational frequencies for open-shell singl...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics
2013
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| Online Access: | http://eprints.nottingham.ac.uk/29965/ http://eprints.nottingham.ac.uk/29965/ http://eprints.nottingham.ac.uk/29965/ http://eprints.nottingham.ac.uk/29965/1/JCP-ES.pdf |