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physics.chem-ph2025
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
Francesco Mazza, Marco Trinari, Chiara Sepali +1
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. The…
physics.chem-ph2025
Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
Chiara Sepali, Piero Lafiosca, Linda Goletto +2
Polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approaches based on fluctuating charges and dipoles (QM/FQ(F)) are formulated within the state-specific Vertical Excita…