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Description of ground and excited electronic states by ensemble density functional method with extended active space.
- Source :
-
Journal of Chemical Physics . 2017, Vol. 147 Issue 6, p1-16. 16p. 7 Diagrams, 4 Charts, 7 Graphs. - Publication Year :
- 2017
-
Abstract
- An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units. We demonstrate that the newmethod correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated with π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena. [ABSTRACT FROM AUTHOR]
- Subjects :
- *EXCITED states
*DENSITY functionals
*DOUBLE bonds
*ETHYLENE
*DIMERS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 147
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 124662846
- Full Text :
- https://doi.org/10.1063/1.4996873