Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA , RPA (D), HRPA , HRPA (D), SOPPA , SOPPA ( CC2 ), SOPPA ( CCSD ), CC2 , CCSD and CC3 levels
نویسندگان
چکیده
منابع مشابه
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A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromatic hydrocarbons, heterocycles, carbonyl compounds, and nucleobases. Vertical excitation energies and one-electron properties are computed for the valence excited states of these molecules using both multiconf...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2020
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.26593