manual   quickstart   instguide   update   basis

Next: 18.9 Options for PM Up: 18 ORBITAL LOCALIZATION Previous: 18.7.5 Selecting a density   Contents   Index   PDF

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 2014-09-02