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• W2021610063 abstract "The Brueckner doubles variant of coupled cluster theory has recently been reintroduced by the authors. The use of Brueckner orbitals means that the governing equations for T̂2 take a particularly simple form. Here we give the details for the evaluation of the gradient of the Brueckner doubles energy for (a) the unrestricted spin–orbital formalism and (b) the closed-shell restricted formalism. Applications are presented for H2O, NH3, CH4, H2CO, C2H2, HCN, and CO2 and comparisons are made with the Hartree–Fock, second order Mo/ller–Plesset and quadratic configuration interaction models and with experiment." @default.
• W2021610063 created "2016-06-24" @default.
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• W2021610063 date "1991-11-01" @default.
• W2021610063 modified "2023-10-03" @default.
• W2021610063 title "Gradient theory applied to the Brueckner doubles method" @default.
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• W2021610063 doi "https://doi.org/10.1063/1.461544" @default.
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