DMABN_datarep.zip (79.41 MB)
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Micro-solvated DMABN: excited state quantum dynamics

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dataset
posted on 24.11.2021, 10:44 by Sandra Gomez RodriguezSandra Gomez Rodriguez, Graham WorthGraham Worth, Esra N. Soysal
Static data:
-optimised geometries at DFT, TDDFT and MP2 levels of theory for DMABN in different solvents
-rasscf electronic wavefunctions for the (12,11) and (6,5) active spaces

Dynamical data:
-ML-MCTDH inputs for LVC models
-DD-vMCG inputs, templates and frequency files

Funding

Rational design of photoactive molecules using "black box" quantum dynamics simulations

Engineering and Physical Sciences Research Council

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History