Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations

We present Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF), an automated methodology for the generation of global potential energy surfaces (PES), molecular properties surfaces, e.g., dipole, polarizabilities, etc. using a single random geometry as input. The SRP-MGPF workflow integrates: (i...

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Detalles Bibliográficos
Autores principales: Panadés-Barrueta, Ramón L., Martínez-Núñez, Emilio, Peláez, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6702682/
https://www.ncbi.nlm.nih.gov/pubmed/31475138
http://dx.doi.org/10.3389/fchem.2019.00576

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6702682/
https://www.ncbi.nlm.nih.gov/pubmed/31475138
http://dx.doi.org/10.3389/fchem.2019.00576

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