Optimization molecular geometries for systems with multiconfigurational electronic structures can be performed using recently implemented analytical gradients with the complete active space SCF method (CASPT2). This method allows for the correct description of complex electronic structure. The focus of this talk will be to discuss two types of systems where this method leads to the correct description of characteristic geometry changes. Specifically, we study iron spin-crossover complexes and copper corrole complexes. The ability of the method to describe the chemistry will be discussed and the ways in which this approach will help us to understand the chemical systems on a deeper level will be highlighted.

CASPT2 molecular geometries and electronic structures of late transition metal complexes

ACS Fall 2020 Virtual Meeting

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