!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!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 $FlowOptions CallPlotVee =.False. CallBound3D =.False. CallFEM =.False. CallDVR =.False. CallPDAF =.False. CallDelves =.False. CallDiatomic =.True. CalcSFunc =.True. CallABM =.True. CallPropagate =.True. CallAsymptotic =.True. $END $Atoms AtomicSymbol= 'H','H','H' MassNumber= 1, 1, 1 $end $PlotOpt PlotVee=.False. $end $SectorDef DVRBasis =.False. FEMBasis =.False. RhoStart=2.1000D0 RhoStartABM_APH=2.1000D0 RhoStartDelves=8.1000D0 RStartJacobi=8.1000D0 Kase_CalcParm =1 NSectors=31 $end $regins start = 2.1d0 SwitchToVIVS = 8.1d0 finish = 8.1d0 endaph = 8.1d0 enddelve = 8.1d0 $end $quantum minvib= 0 0 0 maxvib= 4 4 4 jmin(0,1,0)=5*0,jmax(0,1)=5*6 ! Use (maxvib+1)*(jmax or jmin) jmin(0,2,0)=5*0,jmax(0,2)=5*6 ! Use (maxvib+1)*(jmax or jmin) jmin(0,3,0)=5*0,jmax(0,3)=5*6 ! Use (maxvib+1)*(jmax or jmin) $end $system NSfunc=105 $end $Basis_n Lam_n=51 Lamfst=0 Lamlst=0 $END $gauss old_way= T npow= 0, 0, 0 nglegn= 46,46,46, nhermt= 25,25,25, nlegndre= 6, 6, 6 !These numbers must be 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= 3.674930886769200d-4, nenergy= 101 $end $momentum jtot=0, parity=0, nsymc=F F F, jeven=T, jref=0, megacoup=0, megamax=0 $end $convrg eigmin = 1.D-3 ovrerr = 1.d-4 ngood = 105 nfreq(0) = 105 nave1 = 70 nave2 = 105 $end $intchanl integrat(1)=.true., integrat(2)=.true., integrat(3)=.true. $end !!!!!!!!!!!!!!!!!!!!!! !!!!Debugging Data!!!! !!!!!!!!!!!!!!!!!!!!!! $debug option='selected' iprtall= 3 nsubs= 100 subs( 1)='adini ',iprt( 1)= 0 subs( 2)='adress ',iprt( 2)= 0 subs( 3)='angle ',iprt( 3)= 0 subs( 4)='aph3d ',iprt( 4)= 0 subs( 5)='aphchk ',iprt( 5)= 0 subs( 6)='aphdel ',iprt( 6)= 0 subs( 7)='aphdelbf',iprt( 7)= 0 subs( 8)='aphget ',iprt( 8)= 0 subs( 9)='aphmat ',iprt( 9)= 0 subs( 10)='aphprop',iprt( 10)= 0 subs( 11)='asympt ',iprt( 11)= 0 subs( 12)='basis ',iprt( 12)= 0 subs( 13)='basisb ',iprt( 13)= 0 subs( 14)='basisck',iprt( 14)= 0 subs( 15)='calcpot',iprt( 15)= 0 subs( 16)='coneqn ',iprt( 16)= 0 subs( 17)='corgen ',iprt( 17)= 0 subs( 18)='delchk ',iprt( 18)= 0 subs( 19)='delprop',iprt( 19)= 0 subs( 20)='delvsf ',iprt( 20)= 0 subs( 21)='diagbasb',iprt( 21)= 0 subs( 22)='djprojec',iprt( 22)= 0 subs( 23)='enlvls ',iprt( 23)= 0 subs( 24)='etam ',iprt( 24)= 0 subs( 25)='figure ',iprt( 25)= 0 subs( 26)='harmonic',iprt( 26)= 0 subs( 27)='harmonid',iprt( 27)= 0 subs( 28)='hermite',iprt( 28)= 0 subs( 29)='hermited',iprt( 29)= 0 subs( 30)='hollchar',iprt( 30)= 0 subs( 31)='hybrid ',iprt( 31)= 0 subs( 32)='input ',iprt( 32)= 0 subs( 33)='inputx ',iprt( 33)= 0 subs( 34)='intbas ',iprt( 34)= 0 subs( 35)='intfbr ',iprt( 35)= 0 subs( 36)='jacobi ',iprt( 36)= 0 subs( 37)='jacprop',iprt( 37)= 0 subs( 38)='kbes ',iprt( 38)= 0 subs( 39)='kinchi ',iprt( 39)= 0 subs( 40)='kintheta',iprt( 40)= 0 subs( 41)='kmatopen',iprt( 41)= 0 subs( 42)='kmatrx ',iprt( 42)= 0 subs( 43)='labelit',iprt( 43)= 0 subs( 44)='legendre',iprt( 44)= 0 subs( 45)='loadu ',iprt( 45)= 0 subs( 46)='lorder ',iprt( 46)= 0 subs( 47)='main ',iprt( 47)= 0 subs( 48)='mat ',iprt( 48)= 0 subs( 49)='matbas ',iprt( 49)= 0 subs( 50)='matelmb',iprt( 50)= 0 subs( 51)='mem_mat',iprt( 51)= 0 subs( 52)='mem_mshe',iprt( 52)= 0 subs( 53)='mem_ovr',iprt( 53)= 0 subs( 54)='mem_pict',iprt( 54)= 0 subs( 55)='mem_quad',iprt( 55)= 0 subs( 56)='mem_rmsp',iprt( 56)= 0 subs( 57)='mem_sfun',iprt( 57)= 0 subs( 58)='memory ',iprt( 58)= 0 subs( 59)='memstore',iprt( 59)= 0 subs( 60)='msher ',iprt( 60)= 0 subs( 61)='nwrite ',iprt( 61)= 0 subs( 62)='overlap',iprt( 62)= 0 subs( 63)='ovlaps ',iprt( 63)= 0 subs( 64)='ovr ',iprt( 64)= 0 subs( 65)='ovrbas ',iprt( 65)= 0 subs( 66)='ovrfem ',iprt( 66)= 0 subs( 67)='pictre ',iprt( 67)= 0 subs( 68)='pot_read',iprt( 68)= 0 subs( 69)='potelmnt',iprt( 69)= 0 subs( 70)='potmat ',iprt( 70)= 0 subs( 71)='potth ',iprt( 71)= 0 subs( 72)='potva ',iprt( 72)= 0 subs( 73)='potvb ',iprt( 73)= 0 subs( 74)='potvc ',iprt( 74)= 0 subs( 75)='primitiv',iprt( 75)= 0 subs( 76)='qlevel ',iprt( 76)= 0 subs( 77)='readabf',iprt( 77)= 0 subs( 78)='readbas',iprt( 78)= 0 subs( 79)='readfem',iprt( 79)= 0 subs( 80)='readin ',iprt( 80)= 0 subs( 81)='recon ',iprt( 81)= 0 subs( 82)='rmsphi ',iprt( 82)= 0 subs( 83)='rsurf ',iprt( 83)= 0 subs( 84)='rtrans ',iprt( 84)= 0 subs( 85)='scheck ',iprt( 85)= 0 subs( 86)='sector ',iprt( 86)= 0 subs( 87)='setbasis',iprt( 87)= 0 subs( 88)='setbassb',iprt( 88)= 0 subs( 89)='sfunbas',iprt( 89)= 0 subs( 90)='sfunbasb',iprt( 90)= 0 subs( 91)='sfunc ',iprt( 91)= 0 subs( 92)='sspace ',iprt( 92)= 0 subs( 93)='startv ',iprt( 93)= 0 subs( 94)='tdfe ',iprt( 94)= 0 subs( 95)='trnsfm ',iprt( 95)= 0 subs( 96)='upsiln ',iprt( 96)= 0 subs( 97)='vibfun_n',iprt( 97)= 0 subs( 98)='vivs ',iprt( 98)= 0 subs( 99)='wavder ',iprt( 99)= 0 subs(100)='wrmod ',iprt(100)= 0 $end