Cyclohexadiene and Butatriene MCTDH/vMCG/TSH

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posted on 2021-09-14, 11:45 authored by Graham WorthGraham Worth, Jaymee CoonjobeeharryJaymee Coonjobeeharry, Nadja Doslic, Cristina Sanz-Sanz, Kaite Spinlove, Marin Sapanur

The datasets contain the results from quantum dynamics simulations on cyclohexadiene and butatriene using both analytical potentials and direct dynamics. They were produced using the Quantics package and different methods : MCTDH, vMCG and TSH.

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butatriene cyclohexadiene MCTDH vMCG surface hopping direct dynamics Computational Chemistry Molecular Physics Reaction Kinetics and Dynamics

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Cyclohexadiene and Butatriene MCTDH/vMCG/TSH

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