MOPAC 2006
IRC modification:
The IRC has been modified so that a complete reaction path can now be modeled; previously only half paths, from transition state to either reactant or product, could be generated.The limit on the maximum number of atoms allowed has been removed; now there is no limit, but practical limits are:
For re-sequencing and identifying ionized sites, etc, : about 100,000 atoms.
For a 1SCF: about 40,000 atoms.
For a geometry optimization: about 10,000 atoms.
For a reaction path: about 5,000 atoms.
