Hi–The online and PDF manuals for RASCI[1,2] mention the keyword RAS_FRAG_SETS, but the description (‘Sets the number of atoms in each fragment’) is suspiciously the same as that for RAS_NFRAG_ATOMS, and doesn’t match the default or options. It looks like this would set canonical orbital subspaces in which to carry out localizations.
- Are there any examples with that keyword in action? I couldn’t find any
- Can disjoint orbital sets be specified? The default setting RAS1,RAS2,RAS3 takes advantage of these spaces being disjoint and consecutive by orbital number, which might not be the case in general.