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- W2626153150 endingPage "3184" @default.
- W2626153150 startingPage "3171" @default.
- W2626153150 abstract "We combine internally contracted multireference coupled cluster 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 viable 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 developed 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." @default.
- W2626153150 created "2017-06-23" @default.
- W2626153150 creator A5001279277 @default.
- W2626153150 creator A5037456696 @default.
- W2626153150 creator A5039835702 @default.
- W2626153150 creator A5085266398 @default.
- W2626153150 date "2017-06-21" @default.
- W2626153150 modified "2023-10-17" @default.
- W2626153150 title "Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac–Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium" @default.
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