Symmetrization of the Localized Fragment Molecular Orbital Basis

Abstract

Abstract: The UHFcomputation for a fragment resulted from the breaking of the single bonds can′t ensure that each of the opened-shell delocalized FMO s (fragment molecular orbitals) Ψ_i^ohas a correct electronic occupancy. It is necessary to localize Ψ_i^owith the Kost method. However, the Kost localization destroys the symmetry of the localized FMO basis set Ψ iin the case of fragments such as -CHCH- and CH that are the fragments of polynorbornyl diene and resulted from the breaking of two and three carbon-carbon single bonds respectively. In this work, the localized FMO basis Ψ_ifor ethylenic group was taken as an example, the procedures for symmetrizing Ψ_iare detailed. At a higher Gaussian basis level such as 3-21G, the method that determines the length r of the bond between carbon atom and its one referential hydrogen HR is introduced.

Key words: Fragment molecule, FMO basis set, Symmetriation of the FMO basis set, Electron transfer

CLC Number:

O641

TrendMD:

YU Zhong-Heng, XU Hong, MA Yan-Ping . Symmetrization of the Localized Fragment Molecular Orbital Basis[J]. Chem. J. Chinese Universities, 2003, 24(12): 2252.

References

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