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In previous work we have shown that the density matrix renormalization group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional complete active space algorithms. Here, we implement orbital optimization with the DMRG to further allow the self-consistent improvement of the active orbitals, as is done in the complete active space self-consistent field (CASSCF) method. We use our resulting DMRG-CASSCF method to study the low-lying excited states of the all-trans polyenes up to C_(24)H_(26) as well as β-carotene, correlating with near-exact accuracy the optimized complete π-valence space with up to 24 active electrons and orbitals, and analyze our results in the light of the recent discovery from resonance Raman experiments of new optically dark states in the spectrum.

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Caltech Authors  

Autor(es)

Ghosh, Debashree -  Hachmann, Johannes -  Yanai, Takeshi -  Chan, Garnet Kin -  Lic - 

Id.: 69523547

Versión: 1.0

Estado: Final

Tipo:  application/pdf - 

Tipo de recurso: Article  -  PeerReviewed  - 

Tipo de Interactividad: Expositivo

Nivel de Interactividad: muy bajo

Audiencia: Estudiante  -  Profesor  -  Autor  - 

Estructura: Atomic

Coste: no

Copyright: sí

Formatos:  application/pdf - 

Requerimientos técnicos:  Browser: Any - 

Relación: [References] http://resolver.caltech.edu/CaltechAUTHORS:20170106-170844658
[References] http://authors.library.caltech.edu/73321/

Fecha de contribución: 17-sep-2017

Contacto:

Localización:
* Ghosh, Debashree and Hachmann, Johannes and Yanai, Takeshi and Chan, Garnet Kin-Lic (2008) Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene. Journal of Chemical Physics, 128 (14). Art. No. 144117. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20170106-170844658

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