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We have optimized the ground-state geometry of nine series of increasingly long oligomers, using six hybrid density functionals (O3LYP, B3LYP, B97-1, B98, PBE0, and BHHLYP) combined with three different atomic basis sets. In each case, the obtained bond length alternation (BLA) is compared to the corresponding MP2 values. Three phenomenological categories… (More)

A new computational protocol relying on the use of electrostatic embedding, derived from QM/QM' ONIOM calculations, to simulate the effect of the crystalline environment on the emission spectra of molecular crystals is here applied to the β-form of salicylidene aniline (SA). The first singlet excited states (S1 ) of the SA cis-keto and trans-keto… (More)

- K Kim, S Sait, K Miyazaki, G Bir, D R Reichman, Y Negishi +82 others
- 2015

A recently proposed charge-transfer (CT) index and some related quantities aimed to the description of CT excitations in push-pull donor-acceptor model systems were computed in vacuum and in ethanol by the direct symmetry-adapted cluster-configuration interaction (SAC-CI) method including solvent effects by means of the nonequilibrium state-specific… (More)

The structures of low-lying singlet excited states of nine π-conjugated heteroaromatic compounds have been investigated by the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the time-dependent density functional theory (TDDFT) using the PBE0 functional (TD-PBE0).In particular, the geometry relaxation in some ππ* and nπ* excited… (More)

We monitor the influence of the bond length alternation (BLA) modification on the static electronic polarizability and first hyperpolarizability of two polymethineimine oligomers. Four theoretical approaches are compared: HF, PBE0, LC-omegaPBE, and MP2. For the dodecamer, both HF and PBE0 are unable to foresee even the qualitative evolution of the first… (More)

The calculation of the bond-length alternation (BLA) in trans-polyacetylene has been chosen as benchmark to emphasize the effect of the self-interaction error within density-functional theory (DFT). In particular, the BLA of increasingly long acetylene oligomers has been computed using the Møller-Plesset wave-function method truncated at the second order… (More)

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