期刊
JOURNAL OF CHEMICAL PHYSICS
卷 150, 期 14, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5092794
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资金
- NASA [NNX16AF09G]
- NASA [905082, NNX16AF09G] Funding Source: Federal RePORTER
We describe and apply a method to extend permutationally invariant polynomial (PIP) potential energy surface (PES) fitting to molecules with more than 10 atoms. The method creates a compact basis of PIPs as the union of PIPs obtained from fragments of the molecule. An application is reported for trans-N-methyl acetamide, where B3LYP/cc-pVDZ electronic energies and gradients are used to develop a full-dimensional potential for this prototype peptide molecule. The performance of several fragmented bases is verified against a benchmark PES using all (66) Morse variables. The method appears feasible for much larger molecules.
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