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Becke-Johnson exchange hole dipole moment

Becke AD, Johnson ER (2005b) Exchange-hole dipole moment and the dispersion interaction, J. Chem. Phys, 122 154104... [Pg.200]

The parametrization procedure that we have opted for in the most recent works is as follows (1) Compute the intermolecular dynamic correlation energy for the ground state with a second-order Mpller-Plesset (MP2) expression that only contains the intermolecular part and which uses monomer orbitals. Fit the dispersion parameters to this potential. To aid in the distribution of the parameters, a version of the exchange-hole method by Becke and Johnson is sometimes used [154,155], Becke and Johnson show that the molecular dispersion coefficient can be obtained fairly well by a relation that involves the static polarizability and the exchange-hole dipole moment ... [Pg.233]


See other pages where Becke-Johnson exchange hole dipole moment is mentioned: [Pg.16]    [Pg.16]    [Pg.102]    [Pg.136]    [Pg.165]    [Pg.430]   


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