Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

K.J.H. Giesbertz; R. Van Leeuwen

doi:10.1063/1.4875338

Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

K.J.H. Giesbertz
, R. Van Leeuwen

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Abstract

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f(r

Original language	English
Article number	184108
Journal	Journal of Chemical Physics
Volume	140
Issue number	18
DOIs	https://doi.org/10.1063/1.4875338
Publication status	Published - 2014

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Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

Abstract

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