Abstract
Semiempirical INDO-E/S+RCIP calculations of the electronic structures of the ground and excited states of the pyrazine (pz) molecule and [Ru(NH3)5pz]q (q=+1, +2, +3) complexes were performed to analyze the dependence of the calculation results on the active MO space and configuration basis set. Recommendations for the construction of the {Фk} basis sets and formation of the {ϕk} sets are given.
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Additional information
St. Petersburg State University. Translated fromZhurnal Struktumoi Khimii, Vol. 37, No. 2, pp. 206–219, March–April, 1996.
Translated by I. Izvekova
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Sizova, O.V., Panin, A.I., Baranovskii, V.I. et al. Semiempirical calculations of the electronically excited states of organometallic compounds: Selection of configuration interaction basis sets. J Struct Chem 37, 181–191 (1996). https://doi.org/10.1007/BF02591044
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DOI: https://doi.org/10.1007/BF02591044