Abstract
The origin of terms not described in the Roothaan theory in molecular systems with one open shell is discussed. The appearance of these terms can be formally considered as a result of the splitting of the levels of the pN configuration of the atom (or the NπN of the linear molecule) in a low symmetry field. For the atomic shell of the pN state we obtained the concept of two-particle spinless density through the one-particle density, which allows the expression of the a and b coefficients in the corresponding Roothaan energy functional through the orbital and spin moments and the number of electrons.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 2, pp. 129–134, March–April, 1987.
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Plakhutin, B.N., Klimko, G.T., Mestechkin, M.M. et al. The relation between the open shell energy functional in the Roothaan method and the symmetry of the system. Theor Exp Chem 23, 123–128 (1987). https://doi.org/10.1007/BF00534571
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DOI: https://doi.org/10.1007/BF00534571