Study of equilibrium geometries of diradicaloid systems via state specific multireference Møller-Plesset perturbation theory (SS-MRMPPT)

The equilibrium structural parameters for singlet diradicaloid systems (such as CH2, m-benzyne and 2,6-pyridyne) have been studied with the SS-MRMPPT gradient approach. Estimation of selective equilibrium structural parameters of singlet diardicaloid systems.