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

The Journal of Chemical Physics
Nadia Ben AmorValérie Brenner

Abstract

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 depen...Continue Reading

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Citations

Jul 10, 2021·The Journal of Chemical Physics·Valérie BrennerNadia Ben Amor
Dec 17, 2019·Journal of Chemical Theory and Computation·Mi-Song DupuyValérie Brenner
Nov 6, 2020·Chemical Reviews·Eric GloaguenMarkus Gerhards

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