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• W2093513049 abstract "A formalism for the computation of the electron correlation energy is presented. It is intended to correct approximated energies (SCF or CAS-SCF), computed in a finite basis set, by adding the correction due to the dynamical correlation. It is based on the expansion of the wave function in an augmented basis set, obtained by adding a set of localized orbitals to the original ones, in order to allow a correct description of the Coulomb Hole around a given point of a molecule. From this corrected wave function it is possible to derive an energy density associated with the chosen point. By repeating this process for different points, the total energy of the molecule can be computed via a numerical integration. The numerical integration is computationally heavy, and will require a careful interpolation of the energy density. However, in the present approach, calculations concerning different points of a molecule are completely independent, and can be performed in a parallel way. A preliminary application to the case of the He atom is presented." @default.
• W2093513049 created "2016-06-24" @default.
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• W2093513049 date "2002-03-01" @default.
• W2093513049 modified "2023-09-27" @default.
• W2093513049 title "A local approach to dynamical correlation" @default.
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• W2093513049 doi "https://doi.org/10.1016/s0166-1280(01)00593-0" @default.
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