#
#################################################################### test13.job
# C-shell script for N2 test run using ND Gamess output for orbitals
echo " N2, ND Gamess output, (3-sigma-g)^-1 photoionization"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
setenv SaveItStem $cwd/phi      # dynamical coefficients will be catted to phi.idy
#
rm phi.idy
#
# cat <<eoi >test13.inp
#  \$CONTRL TIMLIM=3000 MEMORY=800000 \$END
#  \$CONTRL SCFTYP=RHF MAXIT=60   RUNTYP=ENERGY   UNITS=BOHR \$END
#  \$SCF DAMP=.TRUE. NPUNCH=1 \$END
#  \$BASIS  GBASIS=TZV POLAR=HONDO7 NDFUNC=1 NPFUNC=1 \$END
#  \$DATA
# N2 TZV SCF basis set
# DNH      4
#
# NITROGEN   7.0    0.0       0.0            1.034
#  \$END
#  \$GUESS GUESS=HCORE \$END
# eoi
# ndgams test13 >test13.ndg
#
AddData
 PtGrp 'Dinfh' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   22     # maximum l to be used for wave functions
 LMaxI  44     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  44     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax    2     # maximum m to use (-1 means use LMax)
 MMaxI   4     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax  12.0    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng  1  10.0   # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 InitSym 'SG'      # Initial state symmetry
 InitSpinDeg 1     # Initial state spin degeneracy
 OrbOccInit 2 2 2 2 2 4  # Orbital occupation of initial state
 OrbOcc     2 2 2 2 1 4  # occupation of the orbital groups of target
 SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
 TargSym 'SG'      # Symmetry of the target state
 TargSpinDeg 2     # Target spin degeneracy
 LMaxK   10     # Maximum l in the K matirx
 IterMax  15    # Maximum Number of iterations
 CnvgKMat 1.0e-6 # Convergence of the K matrix
 NIntReg  10    # Number of integration regions, number needed is controlled
                # by the instability in the integrator
 LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
                # LMax to save computer time
 IPot 15.581    # ionization potentail
eoi
#
Convert $pdt/test13.ndg ndg
GetBlms
ExpOrb
#
AddData
 ScatSym     'SU'  # Scattering symmetry of total final state
 ScatContSym 'SU'  # Scattering symmetry of continuum electron
eoi
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
#
AddData
 ScatSym     'PU'  # Scattering symmetry of total final state
 ScatContSym 'PU'  # Scattering symmetry of continuum electron
eoi
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
GetCro phi.idy
#
AddDataRec PolSel 1
GetCro phi.idy
#
AddDataRec PolSel 3
GetCro phi.idy
#
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit