The potential energy surfaces for AlO2 using multi-reference wave functions

Abstract We report a systematic multi-configurational study of several low lying states of AlO 2 in a wide region of the coordinate space, in order to provide additional insight into the electronic structure of the AlO 2 molecule. This work attempts to resolve the question of the global minimum energy structure for the AlO 2 molecule. A symmetry breaking observed in the vicinity of the linear geometry at the multi-configurational self-consistent field (CASSCF) level of theory is shown to be due to insufficient accounting of dynamic correlation, since it does not appear in multi-reference configuration interaction (MRCI) or multi-reference perturbation theory calculations (MCQDPT).

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