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Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

preprint
submitted on 05.06.2019 and posted on 05.06.2019 by Mark A. Vincent, arnaldo silva, Paul Popelier
The calculation of Moller-Plesset electron correlation energy of a topological atom interacting with its environment is now sped up by about an order of magnitude. Secondly, the proposed algorithm generates much more accurate energies for modest quadrature grids. Thus it becomes now possible to provide the training of the force field FFLUX with electron correlation energies.

Funding

EP/K005472

History

Email Address of Submitting Author

pla@manchester.ac.uk

Institution

MIB, University of Manchester

Country

Great Britain

ORCID For Submitting Author

0000-0001-9053-1363

Declaration of Conflict of Interest

None

Exports