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Journal Articles Chemical Physics Letters Year : 2002

A new hybrid functional including a meta-GGA approach


In this Letter we propose a new hybrid exchange-correlation functional, in which a recently developed exchange (mPBE) and a meta-GGA correlation (KCIS) are integrated in a hybrid Hartree-Fock/Density Functional Theory scheme. In such approach only one, or two in the G2-optimized version, parameters are adjusted on experimental data, all the others being derived from purely theoretical considerations. The results obtained for a set of molecular properties, including van der Waals and H-bonded complexes, are satisfactory and not far from those delivered by the most reliable functionals including heavy parameterization. The way in which the functional is derived and the few empirical parameters used make the new exchange-correlational functional widely applicable.
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hal-00981219 , version 1 (21-04-2014)



Julien Toulouse, Carlo Adamo. A new hybrid functional including a meta-GGA approach. Chemical Physics Letters, 2002, 362, pp.72. ⟨10.1016/S0009-2614(02)00950-8⟩. ⟨hal-00981219⟩
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