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On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals

It is argued that experimental determinations of the one-electron density matrix of crystalline systems, γ₁(r,r´), based on directional Compton profiles and X-ray structure factors could be useful to assess the quality of computational techniques which take electron correlation effects into account...

Keywords: Local Correlation, MP2, One-Electron Density Matrix, LiH

07/2006 | Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

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You are here: Home :: Keyword index :: Kel bis mat :: lignin carbohydrate complex (LCC) - linear expansion LiH

Items for "LiH"

On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals