A ΔSCF model for excited states within a polarisable embedding
Author:
Affiliation:
1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy
2. Scuola Normale Superiore, Pisa, Italy
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2022.2089605
Reference46 articles.
1. Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
2. Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods
3. General theory for environmental effects on (vertical) electronic excitation energies
4. Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
5. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
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5. Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenolate in Water;Journal of Chemical Theory and Computation;2022-09-22
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