Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022732590> ?p ?o ?g. }
- W2022732590 abstract "We formulated and implemented explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of the cusp conditions. For this purpose the geminal basis was augmented by spin-flipped functions. Numerical tests for the correlation energies of several open shell systems have shown faster convergence toward the complete basis set limit when the spin-flipped geminals are included. We also performed benchmark calculations of atomization energies for a set of 16 molecules." @default.
- W2022732590 created "2016-06-24" @default.
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- W2022732590 date "2009-08-25" @default.
- W2022732590 modified "2023-09-25" @default.
- W2022732590 title "Explicitly correlated second-order Møller–Plesset perturbation theory for unrestricted Hartree–Fock reference functions with exact satisfaction of cusp conditions" @default.
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- W2022732590 doi "https://doi.org/10.1063/1.3212884" @default.
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