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Potential Energy Surfaces for Quantum Dynamics Simulations: From ab initio Computations to Vibrational State Determinations
DownloadSpring 2016
Full dimensional potential energy surfaces (PESs) have been constructed using the neural network exponential fitting approach (NN-expnn). High level ab initio energies have been fit to a sum-of-products form (SOP) and the quality of the PESs have been verified by computing vibrational frequencies...
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