$Title_Labels Title1='LiFH_B using the Bond Order potential from A. Lagana' Title2='channel(1)=Li+FH,channel(2)=F+LiH,channel(3)=H+LiF' Title3='LiFH_B Bond Order PES' $END $PotentialNames PES_Name='LiFH_B BondOrder PES ' $end $options lmesher=.true.,lsfunc=.true.,lmatelm=.false.,loverlap=.false., lplot=.false.,laph3d=.false.,lxsec=.false.,cray=.false., scheme=1 $end $debug nsubs=2, subs(1)='xebug ',iprt(1)=3, subs(2)='readfem ',iprt(2)=1 $end $Atoms AtomicSymbol= 'Li','F','H' MassNumber= 7, 19, 1 $END $mass bmass=18.9984032,amass=7.01600300,cmass=1.00782503 $end $momentum jtot=0,megamax=0,parity=0,nsymc(1)=.false.,nsymc(2)=.false., nsymc(3)=.false.,jeven=.true. $end $setpot vzero=0.0 $end $savnam ithsav=100 $end $sfundistxx rhofirst=5.9,rhomax=6.0,deltarho=.05,ithrho=1, deltamin=.001,nconsidr=15,ovrtol=.00005,iset=.false., deltamax=2.0,rhowrit=9.0 $end $SectorDef DVRBasis =.True. FEMBasis =.False. RhoStart =4.000D0 RhoStartABM_APH=34.000D0 RhoStartDelves =34.000D0 RStartJacobi =34.000D0 NSectors=40 $end $mshdat nlt=6,nlc(1)=2,1,10,ndiv=0,nfreq=125,xkmesh=12.22, nxtra=0,nlancz=2,nodmax=29000,tolfn1=0.1,tolfn2=0.01 $end $stst nquad=5,betaw(1)=21.51,betaw(2)=10.2,betaw(3)=8.21, betafrst(1)=10.0,betafrst(2)=5.0,betafrst(3)=4.0, seq(1)=1.13532,seq(2)=1.89574,seq(3)=4.4800, chncof(1)=1.0,chncof(2)=1.0,chncof(3)=1.0 $end $contour nx=100,xi=-1.0,dx=0.020202,ny=100,yi=-1.0, dy=0.020202,iaph=9 $end $plot irhostrt=1,irhoend=1,ipotntl=.false.,nsurf=3,denplot=.true., nthmode(1)=0,1,2,logpot=.true.,range=0.3,cutoffl=-0.5,cutoffh=0.5, iplt=2,nl=750,nil=30,kolb(1)=7,7,view(1)=0.,-50.,50., win(1)=0.0,0.0,0.0,4.0,iproj=5 $end