Micro-solvated DMABN: excited state quantum dynamics
Version 2 2024-01-18, 12:32
Version 1 2021-11-24, 10:44
dataset
posted on 2024-01-18, 12:32 authored by Sandra Gomez Rodriguez, Graham WorthGraham Worth, Esra N. SoysalStatic data: <div>-optimised geometries at DFT, TDDFT and MP2 levels of theory for DMABN in different solvents</div><div>-rasscf electronic wavefunctions for the (12,11) and (6,5) active spaces</div><div><br></div><div>Dynamical data:</div><div>-ML-MCTDH inputs for LVC models</div><div>-DD-vMCG inputs, templates and frequency files</div><div><br></div><p></p>
Funding
Rational design of photoactive molecules using "black box" quantum dynamics simulations
Engineering and Physical Sciences Research Council
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- 1. DOI - Is supplement to Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra
