背书
发表于 2025-3-30 08:42:21
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POWER
发表于 2025-3-30 12:48:33
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harpsichord
发表于 2025-3-30 17:04:09
Localization and Correlation The results of these approaches are not invariant under unitary transformations among the strongly occupied orbitals, which leave the Hartree- Fock wave function unchanged. The choice of localized (equivalent) orbitals has some advantages compared to that of delocalized (canonical) orbitals. In the
难取悦
发表于 2025-3-30 22:11:39
Empirical and Theoretical Partitions of the Molecular Energy into Local Contributions: Additive Systnal relations between bond, group and atomic systematics. In the same section, the empirical analytical expressions for the potential energies, as used in conformational studies, are briefly reviewed and discussed, showing the arbitrariness of the two-body potentials and the mysterious status of the
Certainty
发表于 2025-3-31 03:12:41
The Transferable Properties of Localized Orbitalslements in this basis allows us to elaborate a simple parametric procedure adapted for hydrocarbons. Some applications of this procedure are performed..An original partitioning of the total energy through localized orbitals is also presented.