Chemical Physics Letters, Vol.711, 27-31, 2018
The convergence of the coupled cluster approach for MgO
The X-1 Sigma(+ )state of MgO shows significant differences between the CCSD(T) and CCSDT results and even some significant differences between the CCSDT and CCSDTQ results. The CCSDT(Q) results for this state do not agree well with the CCSDTQ results, as has been found for other systems. Unlike the X state, the a(3)Pi state, which is well described by a single configuration, shows much less dependence on level of correlation treatment. Despite the slow convergence of the valence treatment of the X state, the effect of core correlation converges rapidly with level of correlation treatment.