Posted by Rosie Coates on February 24, 2009 at 14:53:04:
I am trying to run exbas. I have $Project.RunFil1 (Runfile from small basis), $Project.RunFil2 (runfile from large basis from gateway calculation) and $Project.Inporb (RasOrb file from small basis calculation). The error I get from expbas is:
Location: get_iScalar
Data not defined nSym
Both the small and large basis calculations have symmetry specified (x). Does this have to be defined in expbas? Or can expbas not be used in conjunction with symmetry?