Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Convergence to the complete basis set (CBS) limit is analyzed for the problem of transition metal (TM) spin-state energetics by taking under scrutiny a benchmark set of 18 energy differences between spin states for 13 chemically diverse TM complexes. The performance of conventional CCSD(T) and explicitly correlated CCSD(T)-F12a/b calculations in... Show more