Halogen bond correction for the semiempirical method PM6. The method is described in ref.  but newer parameters for PM6-D3H4X combination published in ref.  are used.
The interface implements a single unnamed method; 'method' keyword not necessary
The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/x_bond/examples
#======================================================================= # X-bond correction example 1 #======================================================================= # Geometry optimization of a halogen-bonded complex of bromobenzene with # acetone using the PM6-D3H4X method (PM6 with empirical corrections # for dispersion, hydrogen bonds and halogen bonds) # Optimization setup job: optimize opt_quality: 0.1 optimizer: rfo # PM6 in mopac method: pm6 interface: mopac mopac_precise: yes # For such optimization, accurate gradients are needed # The corrections: D3, H4 and X modifiers: dispersion3, h_bonds4, x_bond # The geometry is taken from the X40 dataset, entry #20 geometry: X40:20