!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!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 
 
 !!!!!!!!!!!!!!!!!!!
 !!!!Sector Data!!!!
 !!!!!!!!!!!!!!!!!!!
 $SectorDef
   RhoStart=2.1000d0
   RhoStartABM_APH=8.100d0
   RhoStartDelves=8.1000d0
   RStartJacobi=8.1000d0
   NSectors=31
   JacobiProp=.False.
   DVRBasis=.True.
   FEMBasis=.False.	
   PDAFBasis=.False.
   CallBound3D=.False.
 $end
 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
!!!!Analytical Basis Method Data for Surface Functions!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 $quantum
  minvib=  0  0  0
  maxvib=  4  4  4
  jmin(0,1,0)=   5*0,  jmax(0,1)=  5*6
  jmin(0,2,0)=   5*0,  jmax(0,2)=  5*6
  jmin(0,3,0)=   5*0,  jmax(0,3)=  5*6
 $end

 $basis_n
   lam_n=105, ! Sum is the number of propagation channels (105)
   lamfst=0,      ! Starting index of Lam_n
   lamlst=0       ! Beginning index of Lam_n
 $end
 
 $gauss   
   old_way=  T
   npow=     0, 0, 0
   nglegn=  46,46,46,
   nhermt=  25,25,25,
   nlegndre= 6, 6, 6  !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
 
 $integopt
   int_opt='ABM_Integrals'
 $end
  
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!!Discrete Variable Representation Data for Surface Functions!!
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 $system
         Num_DVR_Sectors=3,
         nchisec= 40    ,100   ,120   ,0    ,0    !nchisec=40
         nthesec= 20    ,50    ,60    ,0    ,0    !nthisec=20
         rendsec=6.00d0,8.00d0,12.0d0,0.0d0,
         potmsec=3.90d0,3.90d0,3.90d0,0.0d0,
         pevmsec=3.50d0,2.60d0,2.60d0,0.0d0,
         rho1=2.1d0,
         peigv=.False.,
         debug=.False.,
         ltheta=0,
         matelem=.True.,
         h3sys=.True.,
         fbrtr=.False.,
         rhofbr1=11.80d0,
         rhofbr2=11.99d0,
         nsfunc=105,
         nrow=5,
         ncol=5,
         ngood1=51,
         ngood2=51,
         initsec=1,
         nrhomx=31,
         fmpotma=1.500d0,
         pointg='cs',
         medium=.true.
 $end

 $sysu
     jevenu=.true.,iparu=0,jtotu=0,megau=0,cstestu=.False.,
     pointu='c2v',
     nrhos1u=1,
     rhos1u=2.1d0,
     pevms1u=4.d0
 $end
 
 $fbr
   nsfunc=105  ! must equal 
   lmax=50     ! must equal nthesec
   mmax=100    ! must equal nchisec
   nsym=1
 $end
 
 $rstart 
   restart=.False.,
   nbreak=100,
   irhost=3 
 $end

 $dipole
     nsurf=1
 $end




!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!Diatomic Basis and Triatomic Basis!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 $rhovalue
   rhoval= 8.10d0
 $end
 
 $DAF_BoundDiatomic
   nd_daf=40
   ndaf=2
   mval=32
   NBoundDiatomic=13,
   diag_opt=2
   SetPotToZero=.False.
   direct=.true.
   jtot=0
 $end DAF_BoundDiatomic
 
 $DAF_Bound3d
   nd_daf=40
   ndaf=2
   mval=32
   NBound3D=19,
   diag_opt=2
   SetPotToZero=.False.
   direct=.true.
   jtot=0
 $end DAF_Bound3d
 
 

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!Experimental Spectroscopic Data used for Checking DiatomicBasis!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 $spectro 
  diatom='H-H    ','H-H    ','H-H    '
  wecm= 0.4401213d+04, 0.4401213d+04, 0.4401213d+04
  wexecm= 0.1213360d+03, 0.1213360d+03, 0.1213360d+03
  weyecm= 0.8129000d+00, 0.8129000d+00, 0.8129000d+00
  becm= 0.6085300d+02, 0.6085300d+02, 0.6085300d+02
  decm= 0.4710000d-01, 0.4710000d-01, 0.4710000d-01
  alfecm= 0.3062200d+01, 0.3062200d+00, 0.3062200d+00
  reau= 0.1401081d+01, 0.1401081d+01, 0.1401081d+01
  vshift= 0.0000000d+00, 0.0000000d+00, 0.0000000d+00
 $end

 $TotEnergy
   efirst=   1.102479266030699d-2,
   deltaeng= 3.674930886769200d-4,                             
   nenergy= 101
 $end