Photocatalysis and photochemical processes rely on a detailed understanding of electronic excited states and their spin. While it is possible to study non-collinear spin in generalized Hartree-Fock theory, modeling the electronic dynamics of excited states with non-collinear spin from first principles is best done within the context of relativistic theory. Spin and spin couplings are treated naturally with multicomponent relativistic Hamiltonians such as Dirac-Coulomb or exact two component (X2C). While non-collinear density functional theory has seen some success with relativistic Hamiltonians, wavefunction-based methods are more promising to accurately capture the complex dynamics of open-shell systems in excited states. Equation of motion coupled-cluster theory can be extended to relativistic Hamiltonians in a straightforward way. The use of X2C coupled-cluster theory to study excited states is explored.<br/>

Equation-of-motion relativistic coupled-cluster theory

256th National Meeting (2018)

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