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Iris Theophilou deleted figures/H2_curve/caption.tex
over 9 years ago
Commit id: 70cc328cf47c03aeb1b4d9c7e4a8573f463a83ae
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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 a small deviation from the constant energy at large $R$ remains which can be cured by a better starting point (see text for details).
