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David Strubbe edited figures/H2_curve1/caption.tex
over 9 years ago
Commit id: 0981f3efd28fc6200ffc8ef17fcb030e6b9c79fb
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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 neutral 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 deviation from the constant energy at large $R$ remains.