An Efficient PCM Scheme for ESA Oscillator Strengths within the Unrelaxed TD-DFT Approximation
-geometry counterparts, we found that the two solvation regimes can lead to significantly different effects on the ESA transition properties. This observation is further confirmed by comparing the two solvation regimes, as well as gas phase results, with experimental ESA spectra extracted from transient spectroscopy measurements. Our scheme exhibits clear improvement over the in vacuo outcomes and correctly reproduces the main regions with intense ESA, although an unambiguous choice between the two regimes remains challenging.
Authors
- Jakub Širůček (ORCID: https://orcid.org/0009-0004-9419-0411)
- Benedetta Mennucci
- Denis Jacquemin
- Boris Le Guennic
- Lorenzo Cupellini
Institutions
- University of Pisa (IT)
- Centre National de la Recherche Scientifique (FR)
- Institut Universitaire de France (FR)
- Institut des Sciences Chimiques de Rennes (FR)
- Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation (FR)
- Université de Rennes (FR)
- Nantes Université (FR)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-03-31
- DOI
- https://doi.org/10.1021/acs.jctc.6c00143
- Primary Topic
- Photochemistry and Electron Transfer Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Agence Nationale de la Recherche