#
#################################################################### test17.job
# C-shell script for SF6 photoionization test run using G90 output for orbitals
echo "test17 - sf6, G90 output, S 1s^-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
#
# Do gaussian 90 calculation to obtain SCF orbitals
# g90 <<eoi >test14.g90
# %MEM=2000000
# # rhf/6-311G(2d,2p) 6D scf=direct pop=full test Gfinput
#
# SF6, Big BASIS.
#
# 0 1
# S
# F 1 R
# F 1 R 2 T
# F 1 R 2 T 3 T  1
# F 1 R 2 T 3 T -1
# F 1 R 2 T 4 T  1
# F 1 R 3 T 4 T -1
#
# R 1.5602262
# T 90.0
#
# eoi
#
AddData
 PtGrp  'Oh'   # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  40     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax   -1     # maximum m to use (-1 means use LMax)
 MMaxI  -1     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax   14.0   # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
 OrbOcc        # occupation of the orbital groups of target
 1 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6
 End
 ScatSym     'T1U' # Scattering symmetry of total final state
 ScatContSym 'T1U' # Scattering symmetry of continuum electron
 SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
 TargSym 'A1G'      # Symmetry of the target state
 TargSpinDeg 2     # Target spin degeneracy
 InitSym 'A1G'      # Initial state symmetry
 InitSpinDeg 1     # Initial state spin degeneracy
 OrbOccInit        # Orbital occupation of initial state
 2 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6
 End
 PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng 2 60.0 90.0  # list of scattering energies
 FegeEng 91.503748  # Energy correction used in the fege potential
 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 2490.    # IPot, ionization potential
eoi
#
Convert $pdt/test17.g90 g90
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit