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Fragmented interface

Fragmented calculation based on the the Kernel energy method[1]. Extensions of the original method include use of polarizing point charges, calculations in full basis of the system and gradient.

Related script geometry_fragmentation can be used to prepare the input. There is also a tutorial on how to set up and run a fragmented calculation.


Specification of the calculation level used for fragments is done in subsection fragment_calculation


[1] L. Huang, L. Massa, J. Karle, The kernel energy method of quantum mechanical approximation carried to fourth-order terms, PNAS 105(6), 1849-1854, 2008