Abstract:
To obtain even qualitatively correct results of potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C2 is a difficult task due to the strong geometry-dependent closeness of these PESs leading to real and avoided crossings. Our IVO-SSMRPT method in which the nondynamical correlation is simplified with IVO-CASCI has been applied to these states. IVO-SSMRPT provides comparable results with reference theoretical and experimental data indicating all components of the approach work in harmony for a correct representation of the surfaces including the locations of the challenging crossing points between the states.
