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Theoretical prediction of valence and Rydberg excited states: Minnesota exchange‐correlation functionals vs symmetry adapted cluster‐configuration interaction
Author(s) -
Alipour Mojtaba
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25898
Subject(s) - rydberg formula , excited state , wave function , valence (chemistry) , excitation , atomic physics , density functional theory , physics , coupled cluster , cluster (spacecraft) , configuration interaction , hybrid functional , chemistry , quantum mechanics , molecule , ionization , computer science , ion , programming language
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.