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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.
Keywords
Specification of the calculation level used for fragments is done in subsection fragment_calculation
- fragments
- fragment_charges
- fragmentation_3rd_order
- fragmentation_fullbasis
- polarized
- atomic_charges_read
- charge
- fragmentation_fixed_links
- distributed
- write_interaction_matrix
- fragmentation_fix_grad
- fragmentation_ch_mindist
References
[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