Excitation energies and potenial energy curves for the 19 excited electronic terms of CH+: Efficiency examination of the multireference first-order polarization propagator approximationстатья
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Аннотация:The attainability of a uniform precision level for estimates of electronic transition characteristics through the multireference first-order polarization propagator approximation (MR-FOPPA)was examined using the CH+ ion as an example.The transitions from the ground electronic state to the 19 excited electronic terms were consisered.Balanced approximations for (i)transition energies to the studied excited states and (ii)forms and relative dispositions of their potential energy curves were attained in the 3-21G and 6-311G(d,p)basis sets. In both the basis sets, a balanced approximation for the corresponding transition moments was not achieved.