Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

PM6-D3H4X

Use the PM6-D3H4X semiempirical model instead of the default model, PM7 [19]. It combines the PM6 model [18] with the D3H4X model [25] for interatomic pairwise corrections for dispersion, hydrogen bonding, and halogen bonding. MOPAC’s implementation of the D3H4X model includes an additional correction to enhance hydrogen-hydrogen repulsion [22] and revised halogen-bonding parameters [2]. See the Model Overview for a comparison of the various models available in MOPAC.

The DISP keyword can be used to print individual pairwise corrections from the D3H4X model.