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...

Descripción completa

Detalles Bibliográficos
Autores principales: Conte, Riccardo, Qu, Chen, Houston, Paul L., Bowman, Joel M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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

Internet

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

Ejemplares similares