DMABN_datarep.zip (79.41 MB)
Download fileMicro-solvated DMABN: excited state quantum dynamics
dataset
posted on 2021-11-24, 10:44 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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