#
#################################################################### test06.job
# C-shell script for N2 test run using ND Gamess output for orbitals
echo " N2, ND Gamess output, polarization potential, low energy"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
# cat <<eoi >test06.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 test06 >test06.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  60.0    # maximum R in inner grid
 EMax  0.03    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PZ'
  AsyPol
 0.25  # SwitchD, distance where switching function is down to 0.1
 1     # nterm, number of terms needed to define asymptotic potential
 0     # center for polarization term 1 is for C atom
 0.0 0.0 0.0   # use molecular center for polarization term
 2     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 8.664 8.664 17.904 0.0 0.0 0.0 # axx, ayy, azz, axy, axz, ayz
 3     # icrtyp, flag to determine where r match is, 3 for second crossing
       # or at nearest approach
 0     # ilntyp, flag to determine what matching line is used, 0 - use
       # l = 0 radial function as matching function
 End
 ScatEng   3 0.001 0.00952399 0.02040855     # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'SG'  # Scattering symmetry
 LMaxK   10    # Maximum l in the K matirx
IterMax  15    # Maximum Number of iterations
GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
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
eoi
#
Convert $pdt/test06.ndg ndg
GetBlms
ExpOrb
GetPot
Scat
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit