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• W1991339907 endingPage "560" @default.
• W1991339907 startingPage "541" @default.
• W1991339907 abstract "The capability of the ROHF-CCSD(T) method in obtaining accurate molecular properties in a defined and controlled way is analysed. Electron affinity, polarizability, and hyperpolarizability of the oxygen molecule in its ground state, electron affinity, electric dipole moment of the CN radical, and some other molecules serve as model cases for obtaining the ‘right result for the right reason’. Most calculated CCSD(T) data were extrapolated to the complete basis set (CBS) limit in order to minimize the basis set dependence of results. Some problems, specific to open shell systems include effects due to the spin adaptation, and details in the selection of the reference orbitals and related selection of denominators in non-iterative triples and other subtleties, which can affect the accuracy of the final ROHF-CCSD(T) results, are investigated." @default.
• W1991339907 created "2016-06-24" @default.
• W1991339907 creator A5000534892 @default.
• W1991339907 creator A5009792570 @default.
• W1991339907 creator A5037208653 @default.
• W1991339907 creator A5043697769 @default.
• W1991339907 date "2002-03-10" @default.
• W1991339907 modified "2023-10-17" @default.
• W1991339907 title "Benchmark calculations of some molecular properties of O₂, CN and other selected small radicals using the ROHF-CCSD(T) method" @default.
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