18.8 Localization thresholds (THRESH)

THRESH,thresh,eorder

thresh is a threshold for localization (default 1.d-12). If eorder is nonzero (default 1.d-4), the orbitals whose energy difference is smaller then eorder are considered to be degenerate and reordered according to the position of their charge centres (see section 18.7).



molpro@molpro.net 2018-10-21