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Article Dans Une Revue Journal of Chemical Physics Année : 2018

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods

Résumé

A benchmark set of relevant geometries of a model protein, the N-acetylphenylalanylamide, is presented to assess the validity of the approximate second-order coupled cluster (CC2) method in studying low-lying excited states of such bio-relevant systems. The studies comprise investigations of basis-set dependence as well as comparison with two multireference methods, the multistate complete active space 2nd order perturbation theory (MS-CASPT2) and the multireference difference dedicated configuration interaction (DDCI) methods. First of all, the applicability and the accuracy of the quasi-linear multireference difference dedicated configuration interaction method have been demonstrated on bio-relevant systems by comparison with the results obtained by the standard MS-CASPT2. Second, both the nature and excitation energy of the first low-lying excited state obtained at the CC2 level are very close to the Davidson corrected CAS+DDCI ones, the mean absolute deviation on the excitation energy being equal to 0.1 eV with a maximum of less than 0.2 eV. Finally, for the following low-lying excited states, if the nature is always well reproduced at the CC2 level, the differences on excitation energies become more important and can depend on the geometry.
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Dates et versions

hal-01802401 , version 1 (12-11-2019)

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Nadia Ben Amor, Sophie Hoyau, Daniel Maynau, Valerie Brenner. Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods. Journal of Chemical Physics, 2018, 148 (18), pp.184105. ⟨10.1063/1.5025942⟩. ⟨hal-01802401⟩
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