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This article is a thorough critique to the Plakhutin-Davidson's comments made to our paper published in the recent year. A detailed critical examination of the arguments that led to the suggested comments by Plakhutin and Davidson reveals some serious flaws. It is demonstrated that the principle of the indistinguishability of identical particles is not taking into account in Roothaan's open shell theory. This principle leads to the fact that the orbitaldependent energy functional and, therefore, the Hartree-Fock and Hartree-Fock-Roothaan equations for open shell systems presented by Roothaan and others are not, in general, invariant under unitary transformation of the combined closed-open shells orbitals. From a mathematical point of view this statement is fundamentally flawless. It is shown that the Plakhutin-Davidson's personal views about our assumptions concerning the insufficiencies of classic Roothaan's open-shell theory are undisputedly wrong.

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On the position of the nitrogen 2p energy level in endohedral N@C60 (Ih)

Plakhutin

Breslavskaya

Gorelik

et al. 2005

Journal of Molecular Structure: THEOCHEM

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Cited by 7 publications

References 27 publications

Integral invariants for high-symmetry open-shell molecules

Integral invariants for high-symmetry open-shell molecules

Comment on “Combined open shell Hartree–Fock theory of atomic-molecular and nuclear systems” [J. Math. Chem. 42 (2007) 177]

On the position of the nitrogen 2p energy level in endohedral N@C60 (Ih)

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