A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide
The Journal of chemical physics | 15 Apr 2019
C Qu and JM Bowman
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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