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Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules
[Image: see text] 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 whi...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7997398/ https://www.ncbi.nlm.nih.gov/pubmed/32212729 http://dx.doi.org/10.1021/acs.jctc.0c00001 |