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Comparison of TDDFT and multireference treatment of ground and excited states of Fe(II) ammonia octahedral complex

Authors : Koushik Seth and Debashree Ghosh*



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Abstract

Multireference methods and time dependent density functional theory (TDDFT) is used to compute the ground and excited states at different spin states of a prototype spin crossover complex. It is observed that while density functional theory (DFT) with certain functionals can get the energetics of the ground state accurately, multireference treatment is crucial to the proper depiction of the excited states. We have further used a DFT orbital based complete active space self consistent field method to form a computationally affordable alternative. This approach proves to be quite efficient in accurate depiction of the ground and excited states of such complexes.

 

Keyword

Spin crossover, multireference, Fe(II) ammonia octahedral complex