electron correlation energy
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2019 ◽  
Author(s):  
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.


2019 ◽  
Author(s):  
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.


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