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
Mark A. Vincent
arnaldo silva
Paul Popelier
10.26434/chemrxiv.8229158.v1
https://chemrxiv.org/articles/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/8229158
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.
2019-06-05 14:53:16
QTAIM partitioning
Quantum Chemical Topology Methods
electron correlation energies
Algorithm Design
Moller Plesset theory