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Laura Gagliardi

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Open access Oct 2026

Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory

Calculations of many electronically excited states in solution require both a multiconfigurational treatment of the solute and an efficient treatment of solvent effects. Multiconfiguration pair-density functional theory (MC-PDFT) and its multistate, linearized extension (L-PDFT) can recover correlation beyond state-a...

Arpan Choudhury, M. Hermes, D. Truhlar et al. · 0 citations

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