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-D3H4

Use the PM6-D3H4 semiempirical model instead of the default model, PM7 [19]. It combines the PM6 model [18] with the D3H4 model [24] for interatomic pairwise corrections for dispersion and hydrogen bonding. MOPAC’s implementation of the D3H4 model includes an additional correction to enhance hydrogen-hydrogen repulsion [22]. 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 D3H4 model.