A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene
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Fan Zhang | Kieron Burke | Robert J. Cave | Neepa T. Maitra | K. Burke | N. Maitra | Fan Zhang | R. J. Cave
[1] F. Zerbetto,et al. Theoretical analysis of spectra of short polyenes , 1991 .
[2] M. Petersilka,et al. Excitation energies from time-dependent density-functional theory. , 1996 .
[3] Kieron Burke,et al. Double excitations within time-dependent density functional theory linear response. , 2004, The Journal of chemical physics.
[4] Benjamin T. Miller,et al. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation , 1999 .
[5] Roland Lindh,et al. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene , 1993 .
[6] Carl Djerassi,et al. The Molecular Structure of 1,3-Butadiene and 1,3,5-trans-Hexatriene. , 1966 .
[7] E. Davidson,et al. Theoretical investigation of several low-lying states of trans, trans-1, 3,5-hexatriene , 1988 .
[8] A. Penzkofer,et al. CHEMICAL PHYSICS LETTERS , 1976 .
[9] W. Buma,et al. Lowest energy excited singlet state of isolated cis‐hexatriene , 1991 .
[10] M. Head‐Gordon,et al. Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene , 2001 .
[11] Robert J. Cave,et al. On the Vertical and Adiabatic Excitation Energies of the 21Ag State of trans-1,3-Butadiene , 2000 .
[12] Görling,et al. Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion. , 1993, Physical review. B, Condensed matter.
[13] Ernest R. Davidson,et al. A theoretical investigation of some low-lying singlet states of 1,3-butadiene , 1987 .
[14] M. Ashfold,et al. Excited states , 1989, Nature.
[15] E. Gross,et al. Density-Functional Theory for Time-Dependent Systems , 1984 .
[16] Robert P. Krawczyk,et al. – conical intersection in trans-butadiene: ultrafast dynamics and optical spectra , 2000 .
[17] B. Kohler,et al. Linear Polyene Electronic Structure and Spectroscopy , 1974 .
[18] Ericka Stricklin-Parker,et al. Ann , 2005 .
[19] Kenneth B. Wiberg,et al. A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets , 2002 .
[20] T. Fujii,et al. Two-photon absorption study of 1,3,5-hexatriene by cars and CSRS , 1985 .
[21] S. Grimme,et al. A COMBINATION OF KOHN-SHAM DENSITY FUNCTIONAL THEORY AND MULTI-REFERENCE CONFIGURATION INTERACTION METHODS , 1999 .
[22] K. Burke,et al. Rationale for mixing exact exchange with density functional approximations , 1996 .