#
#################################################################### test08.job
# C-shell script for SF6 test run using CADPAC output for orbitals
echo "test08 - sf6, CADPAC output, polarization potential"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
# cadpac  << eoi >test08.cad
# TITLE
# SF6 SCF CALCULATION. Minimum basis
# ANGSTROM
# VARIABLES
# RSF 1.5602262 A
# END
# SYMMETRY
# OH
# END
# ATOMS
# S1  16.0 0.0 0.0 0.0
# LIBRARY SSTO3G
# LIBRARY S*
# END
# Z1 -1.0    0.0          0.0          -1.0
# F1 9.0 LC S1 Z1 RSF
# LIBRARY FSTO3G
# END
# END
# PRINT ALLVECTORS
# START
# FINISH
# 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
  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
 7     # nterm, number of terms needed to define asymptotic potential
 1     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
16.198 # value of the spherical polarizability
 2     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 4.656 # value of the spherical polarizability
 3     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 4.656 # value of the spherical polarizability
 4     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 4.656 # value of the spherical polarizability
 5     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 4.656 # value of the spherical polarizability
 6     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 4.656 # value of the spherical polarizability
 7     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 4.656 # value of the spherical polarizability
 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 1 1.0      # list of scattering energies
 FegeEng 0.488398   # Energy correction used in the fege potential
 ScatContSym 'A1G' # 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/test08.cad cad
GetBlms
ExpOrb
GetPot
Scat
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit