An Ab Initio Neural Network Potential Energy Surface for the Dimer of Formic Acid and Further Quantum Tunneling Dynamics
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DOI: 10.1021/acsomega.3c02169
Abstract: We construct a full-dimensional ab initio neural network potential energy surface (PES) for the isomerization system of the formic acid dimer (FAD). This is based upon ab initio calculations using the DLPNO-CCSD(T) approach with the… read more here.
Keywords: neural network; network; initio neural; potential energy ... See more keywords