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Xavier Andrade edited figures/H2_curve1/caption.tex
over 9 years ago
Commit id: cb1c9034fa32b3409b88f00cf8fbb76eb537dc23
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\label{fig:rdmft_h2} Dissociation curve of the hydrogen molecule, restricted Hartree-Fock (black dotted and red dash-dotted lines) does not dissociate into two independent atoms while the closed-shell RDMFT gives almost the correct energy of -1 Ha at the dissociation limit in a Gaussian implementation. For the grid implementation in
octopus Octopus a
small deviation from the constant energy at large $R$
remains which can be cured by a better starting point (see text for details). remains.