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

ABSTRACT: 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) a fully automated procedure for the global topographical characterization of a (intermolecular) PES based on the Transition State Search Using Chemical Dynamical Simulations (TSSCDS) family of methods;i (ii) the global optimization of the parameters of a semiempirical Hamiltonian in order to reproduce a given level of electronic structure theory; and (iii) a tensor decomposition algorithm which turns the resulting SRP-PES into sum of products (Tucker) form with the Multigrid POTFIT algorithm.

SUBMITTER: Panades-Barrueta RL 

PROVIDER: S-EPMC6702682 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature