!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!System Information!!!!!!!!!! !!!!PKH3 Reactive Scattering!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $Title_Labels Title1='H+H2 reactive scattering using PK2 potential' Title2='channel(1)=HH+H, channel(2)=HH+H, channel(3)=HH+H' Title3='H3 Porter-Karplus PES' $END Title_Labels $PotentialNames PES_Name='H3 Porter-Karplus PES ' $end $Atoms AtomicSymbol= 'H','H','H' MassNumber= 1, 1, 1 $end $momentum jtot=0, parity=0, nsymc=T F F, jeven=T, jref=0, megacoup=0, megamax=0 $end $SectorDef RhoStart=2.1000D0 RhoStartABM_APH=2.1000D0 RhoStartDelves=8.1000D0 RStartJacobi=8.1000D0 NSectors=301 JacobiProp=.False. DVRBasis=.False. FEMBasis=.False. PDAFBasis=.False. CallBound3D=.False. $end $sfundist nrho= 301, rhomin= 2.1d0, deltarho1= 0.05d0, deltarho2= 0.00d0, rhomax= 8.10D0 $end !!!!!!!!!!!!!!!!!!!!! !!!!Plotting Data!!!! !!!!!!!!!!!!!!!!!!!!! $PlotOpt PlotVee=.False. $end $sfplot_ABM NTheta_Plot=40 a=90.d0 b=0.2d0 c=1.d-1 phi_s=0.5d0 ithmode=1 primitive=.false. Plot_Sfunc=.True. $end $sfplot_FEM NTheta_Plot=10 a=90.d0 d=-0.2d0 c=1.d-1 phi_s=0.5d0 ithmode=1 Plot_Sfunc=.True. $end $contour nx=101 ny=101 iaph=30 rho=20.0d0 VMax=4.0d0 $end