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• W1990390096 abstract "The extended Koopmans' theorem (EKT) provides a straightforward way to compute ionization potentials (IPs) from any level of theory, in principle. However, for non-variational methods, such as Møller–Plesset perturbation and coupled-cluster theories, the EKT computations can only be performed as by-products of analytic gradients as the relaxed generalized Fock matrix (GFM) and one- and two-particle density matrices (OPDM and TPDM, respectively) are required [J. Cioslowski, P. Piskorz, and G. Liu, J. Chem. Phys. 107, 6804 (1997)]. However, for the orbital-optimized methods both the GFM and OPDM are readily available and symmetric, as opposed to the standard post Hartree–Fock (HF) methods. Further, the orbital optimized methods solve the N-representability problem, which may arise when the relaxed particle density matrices are employed for the standard methods, by disregarding the orbital Z-vector contributions for the OPDM. Moreover, for challenging chemical systems, where spin or spatial symmetry-breaking problems are observed, the abnormal orbital response contributions arising from the numerical instabilities in the HF molecular orbital Hessian can be avoided by the orbital-optimization. Hence, it appears that the orbital-optimized methods are the most natural choice for the study of the EKT. In this research, the EKT for the orbital-optimized methods, such as orbital-optimized second- and third-order Møller–Plesset perturbation [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] and coupled-electron pair theories [OCEPA(0)] [U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 139, 054104 (2013)], are presented. The presented methods are applied to IPs of the second- and third-row atoms, and closed- and open-shell molecules. Performances of the orbital-optimized methods are compared with those of the counterpart standard methods. Especially, results of the OCEPA(0) method (with the aug-cc-pVTZ basis set) for the lowest IPs of the considered atoms and closed-shell molecules are substantially accurate, the corresponding mean absolute errors are 0.11 and 0.15 eV, respectively." @default.
• W1990390096 created "2016-06-24" @default.
• W1990390096 creator A5004556062 @default.
• W1990390096 date "2013-10-17" @default.
• W1990390096 modified "2023-10-18" @default.
• W1990390096 title "The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials" @default.
• W1990390096 cites W1584675441 @default.
• W1990390096 cites W1592052298 @default.
• W1990390096 cites W1965076888 @default.
• W1990390096 cites W1965653150 @default.
• W1990390096 cites W1966734529 @default.
• W1990390096 cites W1967797015 @default.
• W1990390096 cites W1969375919 @default.
• W1990390096 cites W1969560561 @default.
• W1990390096 cites W1969834981 @default.
• W1990390096 cites W1970162307 @default.
• W1990390096 cites W1971275758 @default.
• W1990390096 cites W1972056740 @default.
• W1990390096 cites W1975708211 @default.
• W1990390096 cites W1977418340 @default.
• W1990390096 cites W1980433817 @default.
• W1990390096 cites W1983469517 @default.
• W1990390096 cites W1984467192 @default.
• W1990390096 cites W1989093640 @default.
• W1990390096 cites W1989474096 @default.
• W1990390096 cites W1990042728 @default.
• W1990390096 cites W1993019842 @default.
• W1990390096 cites W1995729567 @default.
• W1990390096 cites W2002752508 @default.
• W1990390096 cites W2003782761 @default.
• W1990390096 cites W2005211490 @default.
• W1990390096 cites W2009342491 @default.
• W1990390096 cites W2010790627 @default.
• W1990390096 cites W2012279747 @default.
• W1990390096 cites W2012458244 @default.
• W1990390096 cites W2016074545 @default.
• W1990390096 cites W2016218397 @default.
• W1990390096 cites W2018393135 @default.
• W1990390096 cites W2018851305 @default.
• W1990390096 cites W2019230302 @default.
• W1990390096 cites W2020560288 @default.
• W1990390096 cites W2022495401 @default.
• W1990390096 cites W2023271753 @default.
• W1990390096 cites W2024712700 @default.
• W1990390096 cites W2025793583 @default.
• W1990390096 cites W2026869118 @default.
• W1990390096 cites W2028844349 @default.
• W1990390096 cites W2033618515 @default.
• W1990390096 cites W2035661909 @default.
• W1990390096 cites W2036210152 @default.
• W1990390096 cites W2039721449 @default.
• W1990390096 cites W2042780712 @default.
• W1990390096 cites W2043153499 @default.
• W1990390096 cites W2046668457 @default.
• W1990390096 cites W2048132980 @default.
• W1990390096 cites W2048285495 @default.
• W1990390096 cites W2051892180 @default.
• W1990390096 cites W2052020833 @default.
• W1990390096 cites W2054051340 @default.
• W1990390096 cites W2058210956 @default.
• W1990390096 cites W2061051838 @default.
• W1990390096 cites W2061256465 @default.
• W1990390096 cites W2062340785 @default.
• W1990390096 cites W2062388563 @default.
• W1990390096 cites W2062606596 @default.
• W1990390096 cites W2066057880 @default.
• W1990390096 cites W2068714974 @default.
• W1990390096 cites W2069006374 @default.
• W1990390096 cites W2071991027 @default.
• W1990390096 cites W2075020716 @default.
• W1990390096 cites W2076554597 @default.
• W1990390096 cites W2079035591 @default.
• W1990390096 cites W2080535206 @default.
• W1990390096 cites W2082037815 @default.
• W1990390096 cites W2090408932 @default.
• W1990390096 cites W2092179474 @default.
• W1990390096 cites W2094642658 @default.
• W1990390096 cites W2097713051 @default.
• W1990390096 cites W2110915852 @default.
• W1990390096 cites W2128496267 @default.
• W1990390096 cites W2143981217 @default.
• W1990390096 cites W2149263134 @default.
• W1990390096 cites W2156259476 @default.
• W1990390096 cites W2156509566 @default.
• W1990390096 cites W2161308616 @default.
• W1990390096 cites W2164211043 @default.
• W1990390096 cites W2168830046 @default.
• W1990390096 cites W2313400603 @default.
• W1990390096 cites W2320229692 @default.
• W1990390096 cites W2322744077 @default.
• W1990390096 cites W2326395847 @default.
• W1990390096 cites W2329925712 @default.
• W1990390096 cites W32114654 @default.
• W1990390096 cites W4230151690 @default.
• W1990390096 cites W4250579955 @default.
• W1990390096 cites W608287200 @default.
• W1990390096 doi "https://doi.org/10.1063/1.4825041" @default.
• W1990390096 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24160498" @default.
• W1990390096 hasPublicationYear "2013" @default.
• W1990390096 type Work @default.

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