jarring 发表于 2025-3-26 23:29:01
Simple Theorems, Proofs, and Derivations in Quantum Chemistry978-1-4757-6519-9Series ISSN 1568-217Xepicardium 发表于 2025-3-27 04:53:56
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The Hartree-Fock Method,e function as a single Slater determinant and optimizes it according to the variation principle. Besides the importance of the HF method in itself, most of the more refined methods taking into account “electron correlation” also use the HF method as their starting point (Chapter 8).Lucubrate 发表于 2025-3-28 09:00:26
Population Analysis, Bond Orders, and Valences, latter, like the geometrical parameters corresponding to an energy minimum, the vibrational frequencies that are determined by the shape of the potential energy surface around the energy minimum, etc. Often one wishes to get a better understanding of the system studied by utilizing not only the ene越自我 发表于 2025-3-28 12:12:31
The Electron Correlation,irst . — 1 electrons: . Under these conditions Ψ is a normalizable function of the space and spin coordinates of the .th electron, and as such, it can be expanded in a series in terms of some complete set .. = ..(.), . = 1, 2, ..., ∞ of one-electron functions