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• W2185811075 abstract "The permutation invariant polynomial-neural network (PIP-NN) approach is extended to fit intermolecular potential energy surfaces (PESs). Specifically, three PESs were constructed for the Ne-C2H2 system. PES1 is a full nine-dimensional PIP-NN PES directly fitted to ∼42 000 ab initio points calculated at the level of CCSD(T)-F12a/cc-pCVTZ-F12, while the other two consist of the six-dimensional PES for C2H2 [H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014)] and an intermolecular PES represented in either the PIP (PES2) or PIP-NN (PES3) form. The comparison of fitting errors and their distributions, one-dimensional cuts and two-dimensional contour plots of the PESs, as well as classical trajectory collisional energy transfer dynamics calculations shows that the three PESs are very similar. We conclude that full-dimensional PESs for non-covalent interacting molecular systems can be constructed efficiently and accurately by the PIP-NN approach for both the constituent molecules and intermolecular parts." @default.
• W2185811075 created "2016-06-24" @default.
• W2185811075 creator A5027642792 @default.
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• W2185811075 date "2015-12-02" @default.
• W2185811075 modified "2023-10-05" @default.
• W2185811075 title "Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system" @default.
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• W2185811075 doi "https://doi.org/10.1063/1.4936660" @default.
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• W2185811075 hasPublicationYear "2015" @default.
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