!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!System Information!!!!!!!!!! !!!!LSTH Reactive Scattering!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $Title_Labels Title1='H+H2 using the LSTH potential' Title2='channel(1)=HH+H, channel(2)=HH+H channel(3)=HH+H' Title3='LSTH' $END Title_Labels $PotentialNames PES_Name='LSTH HHH 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=31 $end $quantum minvib= 0 0 0 maxvib= 4 4 4 jmin(0,1,0)=4*0,jmax(0,1)=4*8 ! Use (maxvib+1)*(jmax or jmin) jmin(0,2,0)=4*0,jmax(0,2)=4*8 ! Use (maxvib+1)*(jmax or jmin) jmin(0,3,0)=4*0,jmax(0,3)=4*8 ! Use (maxvib+1)*(jmax or jmin) $end $gauss old_way= T npow= 0, 0, 0 nglegn= 46,46,46, nhermt= 25,25,25, nlegndre=8, 8, 8, !Set equal to jmax(0,tau) intwt= 1, 1, 1, rx= 1.085000d0 1.085000d0 1.085000d0, re= 1.401120d0 1.401120d0 1.401120d0, zeta= 1.000000d0 1.000000d0 1.000000d0, delta= 0.010000d0 0.010000d0 0.010000d0, weau= 2.00534D-02 2.00534D-02 2.00534D-02, wexeau=5.52847D-04 5.52847D-04 5.52847D-04, ralpha=3.166000d0 3.166000d0 3.166000d0, balpha=1.000000d0 1.000000d0 1.000000d0, calpha=0.920000d0 0.920000d0 0.920000d0, dalpha=0.030000d0 0.030000d0 0.030000d0, anharm=0.800000d0 0.800000d0 0.800000d0, $end $TotEnergy efirst= 1.102479266030699d-2, deltaeng= 5.512396330153800d-4, nenergy= 121 $end