Interface x_bond

Halogen bond correction for the semiempirical method PM6. The method is described in ref. [1] but newer parameters for PM6-D3H4X combination published in ref. [2] are used.

  1. Řezáč, J.; Hobza, P. Chem. Phys. Lett. 2011, 506, 286–289.
  2. Brahmkshatriya, P. S. et al. Curr. Comput.-Aid. Drug. 2013, 9, 118–129.

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

Keywords used

Keywords specific for this interface:

Other keywords used by this interface:


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