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• W2008716661 abstract "This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure." @default.
• W2008716661 created "2016-06-24" @default.
• W2008716661 creator A5016604119 @default.
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• W2008716661 date "2014-06-16" @default.
• W2008716661 modified "2023-10-18" @default.
• W2008716661 title "Configuration interaction wave functions: A seniority number approach" @default.
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• W2008716661 doi "https://doi.org/10.1063/1.4882881" @default.
• W2008716661 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24952519" @default.
• W2008716661 hasPublicationYear "2014" @default.
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