H+H2 reactive scattering using PK2 potential :
channel(1)=HH+H, channel(2)=HH+H channel(3)=HH+H :
Analytic basis function calculation. :
H3 Porter-Karplus PES :
$mass
amass=1.0079700000000d0, bmass=1.0079700000000d0, cmass=1.0079700000000d0
$end
$momentum
jtot=0, parity=0, nsymc=T F F, jeven=T, jref=0, megacoup=0, megamax=0
$end
$approx
censud= F
$end
$options
scheme=1, cstest=F, lsfunc=T, lmatelm=T, loverlap=T, lsample=F, cray=F, lmatch=F, lplot=F, lenlvls=F,
lmesher=T, laph3d=F, sfuntype='ABM'
$end
$convrg
eigmin=1.0000000000000D-06, ovrerr=1.0000000000000D-04, ngood=80, nfreq=80, nave1=1, nave2=60
$end
$quantum
minvib= 0 0 0
maxvib= 4 4 4
jmin(0,1,0)= 5*0, jmax(0,1)= 5*16
jmin(0,2,0)= 5*0, jmax(0,2)= 5*16
jmin(0,3,0)= 5*0, jmax(0,3)= 5*16
$end
$gausst
npow= 0, 0, 0,
noscil= 5 5 5,
nhermt= 42 42 42,
nglegn= 46 46 46,
rx= 1.085000000000000d0 1.085000000000000d0 1.085000000000000d0,
re= 1.401120000000000d0 1.401120000000000d0 1.401120000000000d0,
weau= 2.0053400000000D-02 2.0053400000000D-02 2.0053400000000D-02,
ralpha=3.166000000000000d0 3.166000000000000d0 3.166000000000000d0,
$end
$qcasep
qcase= T, qswitch= 3.0
$end
$qdivp
nthdiv= 2,
nchdiv= 7,
nqth= 20 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0,
nqch= 13 10 20 10 20 10 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0,
thdiv= 0.d0 0.75000000000000d0 1.5707963267949d0 0.d0
0. 0. 0. 0.
0. 0. 0. 0.
0. 0. 0. 0.
0. 0. 0. 0.
0.,
chdiv= -1.5707963267949d0 -1.2472000000000d0 -0.84720000000000d0 -0.20000000000000d0
0.2000000000000d0 0.8472000000000d0 1.24720000000000d0 1.5707963267949d0
0. 0. 0. 0.
0. 0. 0. 0.
0. 0. 0. 0.
0.
$end
$sfundist
nrho= 5,
rhomin= 2.0d0,
deltarho1= 0.0d0,
deltarho2= 1.0000000000000D-02,
rhomax= 10.0251885277176D+00
$end
$rstart
restart=.false.,
nbreak=100,
irhost=3 $end
$dipole
nsurf=1
$end
$system
mass=1.00782503d0,1.00782503d0,1.00782503d0,
nsector=3,
nchisec=40 ,100 ,120 ,0 ,
nthesec=20 ,50 ,60 ,0 ,0,
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=5.d0,
peigv=.false.,
debug=.false.,
ltheta=0,
matelem=.True.,
h3sys=.false.,
fbrtr=.false.,
rhofbr1=11.80d0,
rhofbr2=11.99d0,
nsfunc=80,
nrow=5,
ncol=5,
ngood1=60,
ngood2=80,
initsec=1,
nrhomx=5,
fmpotma=1.500d0,
pointg='c2v',
medium=.true.
$end
$sysu
jevenu=.true.,iparu=0,jtotu=0,megau=0,cstestu=.false.,
pointu='c2v',
nrhos1u=1,
rhos1u=5.0d0,
pevms1u=4.d0
$end
H3 Porter-Karplus PES :
$debug
option='selected'
iprtall= 3
nsubs= 100
subs( 1)='adini ',iprt( 1)= 0
subs( 2)='adress ',iprt( 2)= 0
subs( 3)='angle ',iprt( 3)= 1
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)= 1
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)= 3
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)= 1
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)= 3
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)= 1
subs( 88)='setbassb',iprt( 88)= 0
subs( 89)='sfunbas',iprt( 89)= 1
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 ',iprt( 97)= 0
subs( 98)='vivs ',iprt( 98)= 0
subs( 99)='wavder ',iprt( 99)= 0
subs(100)='wrmod ',iprt(100)= 0
$end
$savnam
ithsav= 100
$end
$mshdat nlt= 17, nlc= 8 8 8, ndiv= 0, nfreq= 12, nxtra= 0, nodmax=
19000, tolfn2= 5.0000000000000D-02, xkmesh= 12.220000000000, nlancz=
2, nconsidr= 246, tolfn1= 0.80000000000000
$end
$stst nquad= 5, seq= 1.1353200000000 1.1353200000000 1.1353200000000
, betaw= 21.510000000000 21.510000000000 21.510000000000, chncof=
1.0000000000000 1.0000000000000 1.0000000000000, betafrst=
10.0000000000000 10.0000000000000 10.0000000000000
$end
$setpot
vzero=0.0
$end
$energy
efirst= 1.102479266030699d-2,
deltaeng= 3.674930886769200d-3,
elast= 4.777410152799899d-2,
nenergy= 11
$end
$intchanl
integrat=T,F,T
$end
$store
irdindep= F, iwrindep= T
$end
$quantumq
minvib= 0 0 0
maxvib= 4 4 4
jmin(0,1)= 5*0, jmax(0,1)= 5*16
jmin(0,2)= 5*0, jmax(0,2)= 5*16
jmin(0,3)= 5*0, jmax(0,3)= 5*16
$end
$quantumx
minvib= 0 0 0
maxvib= 4 4 4
jmax(0,1)= 16
jmax(1,1)= 16
jmax(2,1)= 16
jmax(3,1)= 16
jmax(4,1)= 16
jmax(0,2)= 16
jmax(1,2)= 16
jmax(2,2)= 16
jmax(3,2)= 16
jmax(4,2)= 16
jmax(0,3)= 16
jmax(1,3)= 16
jmax(2,3)= 16
jmax(3,3)= 16
jmax(4,3)= 16
$end
$gaussx noscil= 19 19 19, nglegn= 32 32 32, nhermt= 21 21 21, ralpha=
0.95000000000000d0 0.95000000000000d0 0.95000000000000d0, rx= 1.1000000000000d0
1.1000000000000d0 1.1000000000000d0, npow= 0 0 0, re= 1.4011200000000d0
1.4011200000000d0 1.4011200000000d0, weau= 2.0053400000000D-02,
2.0053400000000D-02 2.0053400000000D-02
$end
$rhovalue rhoval= 10.0251885277176d0
$end
$gauss
old_way= T
npow= 0,
noscil= 5 5 5,
nhermt= 42 42 42,
nlegndre=17 17 17,
nglegn= 46 46 46,
intwt= 1 1 1,
rx= 1.085000000000000d0 1.085000000000000d0 1.085000000000000d0,
re= 1.401120000000000d0 1.401120000000000d0 1.401120000000000d0,
zeta= 1.000000000000000d0 7.600000000000000d0 1.000000000000000d0,
delta= 0.010000000000000d0 0.010000000000000d0 0.010000000000000d0,
weau= 2.0053400000000D-02 2.0053400000000D-02 2.0053400000000D-02,
wexeau=5.5284700000001D-04 5.5284700000000D-04 5.5284700000000D-04,
ralpha=3.166000000000000d0 3.166000000000000d0 3.166000000000000d0,
balpha=1.000000000000000d0 1.000000000000000d0 1.000000000000000d0,
calpha=0.920000000000000d0 0.920000000000000d0 0.920000000000000d0,
dalpha=0.030000000000000d0 0.030000000000000d0 0.030000000000000d0,
anharm=0.800000000000000d0 0.800000000000000d0 0.800000000000000d0,
$end
$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
$etachanl
$end
$distance start=17.0,
endaph=10.0,
enddelve=10.0,
switch=10.0,
finish=10.0
$end
$logder nsteps=10,
start=17.0d0,
finish=10.0d0,
iprtx='none ',
calc_re=F,
nsector=7,
init_rmat='Initialize ',
rmat_file='R_matrix'
method='logder '
$end