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Combined Open Shell Hartree–Fock Theory of Atomic–Molecular and Nuclear Systems

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Abstract

In this study, the combined Hartree–Fock (HF) and Hartree–Fock–Roothaan equations are derived for multideterminantal single configuration states with any number of open shells of atoms, molecules and nuclei. It is shown that the postulated orbital-dependent energy and Fock operators are invariant to the unitary transformation of orbitals. This new methodology is based entirely on the spin-restricted HF theory. As an application of combined open shell theory of atomic–molecular and nuclear systems presented in this paper, we have solved Hartree–Fock–Roothaan equations for the ground state of electronic configuration C(1s 22s 22p 2) using Slater type orbitals as a basis.

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  1. Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Çanakkale, Turkey

    I. I. Guseinov

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  1. I. I. Guseinov
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Guseinov, I.I. Combined Open Shell Hartree–Fock Theory of Atomic–Molecular and Nuclear Systems. J Math Chem 42, 177–189 (2007). https://doi.org/10.1007/s10910-006-9090-0

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  • DOI: https://doi.org/10.1007/s10910-006-9090-0

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