Epstein-Nesbet second-order perturbation treatment of dynamical electron correlation and ground state potential energy curve of Cr2
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On a mixed Møller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction
2000, Chemical Physics LettersCitation Excerpt :The MP-EN curve (see Fig. 5) is also completely exempt from any intruder problem and shows a qualitatively correct behaviour, with the characteristic `shelf' in correspondence to the 4s–4s bonding region [26], but it is still overbound by ≈0.8 eV. Our MP-EN results are comparable with those of Mitrushenkov and Palmieri [27], who also employ an EN-type perturbation treatment. We have also experimented the imaginary level shift technique of Forsberg and Malmqvist [25]with our MPB partition (MPB+LS) and have obtained the potential curve shown in Fig. 5 at the cost of a large shift of 0.3 a.u.
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