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Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

Mullin, Jonathan; Roskop, Luke; Pruitt, Spencer; Collins, Michael; Gordon, Mark S


The systematic fragmentation method fragments a large molecular system into smaller pieces, in such a way as to greatly reduce the computational cost while retaining nearly the accuracy of the parent ab initio electronic structure method. In order to attain the desired (sub-kcal/mol) accuracy, one must properly account for the nonbonded interactions between the separated fragments. Since, for a large molecular species, there can be a great many fragments and therefore a great many nonbonded...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp9036183


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