The computational workflow presented in this paper starts with the determination of a full-dimensional LVC coupling Hamiltonian using BSE@GW (Sec. 2.2) that serves as an input for the generation of ML-trees using spectral clustering (Sec. 2.3). The new protocol will be applied to the [Fe(cpmp)] 2+ complex (cpmp = 6,2´-'carboxypyridyl-2,2´-methylaminepyridyl-pyridin) shown in Fig. . Previous research has studied the excited state dynamics of this system using both classical TSH and ML-MCTDH 49 dynamics simulations. In both cases, TD-DFT was the underlying level of theory at which the PES was calculated. The range-separated LC-BLYP(α, ω) functional was used, where the parameters α and ω were tuned non-empirically. The results presented in Sec. 4 will not provide new insight into the photophysics of this particular complex. Instead, the focus is on the illustration of the new protocol. This, however, includes a comparison of the assignment of the absorption spectrum for TD-DFT and BSE@GW as well as a detailed investigation of the validity of the LVC model.