Micro-solvated DMABN: excited state quantum dynamics
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https://rdr.ucl.ac.uk/articles/dataset/Micro-solvated_DMABN_excited_state_quantum_dynamics/17069681
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资源简介：
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<br>Dynamical data:-ML-MCTDH inputs for LVC models-DD-vMCG inputs, templates and frequency files<br>
提供机构：
University College London
创建时间：
2021-11-23
