$Title_Labels Title1='LiFH using the Bond Order potential from A. Lagana' Title2='channel(1)=Li+FH,channel(2)=F+LiH,channel(3)=H+LiF' Title3='LiFH Bond Order PES' $END ---------------------------------------------------------------- Read in the masses (carbon 12 mass units) for each atom. MASSES: massa=mass(Li), massb=mass(F), massc=mass(H) ---------------------------------------------------------------- $Atoms AtomicSymbol= 'Li','F','H' MassNumber= 7, 19, 1 $END $SectorDef RhoStart=2.1000D0 RhoStartABM_APH=2.1000D0 RhoStartDelves=8.1000D0 RStartJacobi=8.1000D0 NSectors=301 $end