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). The focus of this talk will be to discuss particular systems including spin-crossover complexes and metal-metal bonds that we are currently exploring in our group. The effects of basis set and active space choice will be discussed and comparisons with density functional theory will be made. CASPT2 vibrational frequencies for these medium-sized transition metal complexes will also be discussed.

CASPT2 molecular geometries and electronic structures of transition metal complexes

2019 Fall National Meeting

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