Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies
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]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry A|
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