How to calculate casscf ( magnetic anisotropy "D")of two non-equivalent complexes in the same unit cell?

Cleverton Oliveira Cavalcanti da Silveira @Cleverton-Silveira

18 July 2022 1 2K Report

How to select the best model as input for CASSCF calculation?

Calculate the D for each complex separately from two CASSCF calculations. D is a local property. You can though simulate any magnetic data by combining two D values by fitting.

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