Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

An efficient method is described for generating a fragmented, permutationally invariant polynomial basis to fit electronic energies and, if available, gradients for large molecules. The method presented rests on the fragmentation of a large molecule into any number of fragments while maintaining the...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2020-05, Vol.16 (5), p.3264-3272
Main Authors: Conte, Riccardo, Qu, Chen, Houston, Paul L, Bowman, Joel M
Format: Article
Language:English
Subjects:
Glycine
Invariants
Polynomials
Potential energy
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Summary:An efficient method is described for generating a fragmented, permutationally invariant polynomial basis to fit electronic energies and, if available, gradients for large molecules. The method presented rests on the fragmentation of a large molecule into any number of fragments while maintaining the permutational invariance and uniqueness of the polynomials. The new approach improves on a previous one reported by Qu and Bowman by avoiding repetition of polynomials in the fitting basis set and speeding up gradient evaluations while keeping the accuracy of the PES. The method is demonstrated for CH3–NH–CO–CH3 (N-methylacetamide) and NH2–CH2–COOH (glycine).
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.0c00001