Posted by Francesco Aquilante on April 12, 2008 at 23:45:09:
In Reply to: localisation posted by Murad on June 01, 2007 at 21:41:16:
The localisation module is meant to perform (various) orbital localizations on any set of input orbitals. This means that, for instance, the RasOrb file can be used as INPORB for this module.
When it comes to how to choose the subsets of orbitals that should be rotate to produce
localized orbitals, one has to be a bit careful. In fact, the invariance of the corresponding wave function is maintained only if there is no mixing between orbitals of different subspaces (inactive, active and virtual). The localisation module, however, will not complain if such condition is not respected by the user's input.
The only rule is : you get what you asked for!