1. Theoretical prediction of valence and Rydberg excited states: Minnesota exchange‐correlation functionals vs symmetry adapted cluster‐configuration interaction.
- Author
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Alipour, Mojtaba
- Subjects
- *
RYDBERG states , *FUNCTIONALS , *DENSITY functionals , *WAVE functions , *INTRAMOLECULAR proton transfer reactions , *DENSITY functional theory , *EXCITED states , *SYMMETRY - Abstract
During this contribution, we present a benchmark investigation on the applicability of several Minnesota functionals from various classes like local meta‐generalized and meta‐nonseparable gradient approximations, hybrids, and range‐separated hybrids for describing the valence and Rydberg excitation energies of some organic compounds from different categories. Furthermore, the performances of Minnesota density functionals from density functional theory are also assessed against a wave function theory based approach in the context of excite states calculations, symmetry adapted cluster‐configuration interaction (SAC‐CI) method. Pragmatically, the singles and doubles linked excitation operators are considered in the SAC‐CI wave functions. With more or less different accountabilities of the considered methods, it is shown that the M06‐2X, M05‐2X, and M11 functionals have the best performances for valence excited states. On the other hand, for Rydberg excited states although the SAC‐CI method outperforms others, the statistical analyses reveal that the efficiency of some Minnesota functionals is also respectable. Minnesota exchange‐correlation functionals and symmetry adapted cluster‐configuration interaction method have been validated and compared for predicting the experimental valence and Rydberg excitation energies. Not only the two approaches have reasonable agreement but also affordable Minnesota functionals are superior for describing some excited states. [ABSTRACT FROM AUTHOR]
- Published
- 2019
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