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Ionization potentials and electron affinities from reduced-density-matrix functional theory

โœ Scribed by Zarkadoula, E. N.; Sharma, S.; Dewhurst, J. K.; Gross, E. K. U.; Lathiotakis, N. N.


Book ID
120290269
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
211 KB
Volume
85
Category
Article
ISSN
1050-2947

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## Abstract A method for calculating the vertical ionization potentials and electron affinities according to their fundamental definition as differences between energies of the singlet ground and doublet ionized states is developed for cyclic hydrocarbons. The method adopts a new approach based on