Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
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J. Chem. Theory Comput. 13 (7): 3171–3184 (2017)

In this contribution, we combine internally-contracted multireference coupled clus- ter theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac-Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it vi- able to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non rate-determining steps of the calculations. We apply the newly de- veloped method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the interplay between electronic correlation and relativistic effects explains the electronic structure of such molecules.
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