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DMABN_datarep.zip (79.41 MB)
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SuppInfo_DMABN.pdf (1.41 MB)
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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:
-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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