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.
BCC¶
BCC is not used by MOPAC at all, but instead is used to inform programs MAKPOL and BZ about the nature of the solid being studied.
BCC should be specified if all odd unit cells are omitted, e.g. unit
cells (0,0,1), (1,2,4), and (3,2,2) are excluded, but (0,0,0), (1,3,2),
and (2,2,2) are included. An example is provided by diamond where the
unit cell consists of two atoms. BCC is used during the generation
of Large Unit Cells using program MAKPOL and also used in k-space or
Brillouin zone work using program BZ. This applies only to layer and
solid systems.