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Department of Chemistry


In my Master's project, I sought to investigate the robustness and accuracy of a technique inspired by metadynamics in finding self-consistent-field (SCF) solutions of the Hartree–Fock or KohnSham equation that are not normally found by traditional calculations in strongly correlated species such as transition metal complexes. This had led to the location of many interesting solutions, some conserving the underlying point-group symmetry of the complex, and some not. As such, the current aim of my PhD project is to look deeper into if and how multiple symmetry-broken SCF solutions could be used in Non-Orthogonal Configuration Interactions (NOCI) to restore symmetry and hopefully incorporate the effects of correlations, eventually enabling an accurate and meaningful description of highly degenerate states in these complexes, especially in complicated cases where individual electronic spins couple together, as well as with their orbital angular momenta, in order to gain a deeper understanding of their spectroscopic and magnetic behaviours.


Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
BC Huynh, AJW Thom

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