Journal of Physical Chemistry A, Vol.112, No.46, 11895-11902, 2008
Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
The state-specific equation of motion coupled cluster method is applied to three systems of diradical character: automerization of cyclobutadiene, singlet-triplet gaps of trimethylmethylene, and Bergman reaction. The aim of the paper is to assess the performance of the method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.