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

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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Bibliographic Details
Main Authors: Ramón L. Panadés-Barrueta, Emilio Martínez-Núñez, Daniel Peláez
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-08-01
Series:Frontiers in Chemistry
Subjects:
PES
sums-of-products
tensor-decomposition
quantum dynamics
reparametrized semiempirical
TSSCDS
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00576/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00576/full

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