#
#################################################################### test03.job
# C-shell script for ch4 test run using Hondo output for orbitals and
# only static exchange with scattering of T2 symmetry and enforce
# orthogonality
#
echo "test03 - Hondo target, T2 symmetry, static exchaneg"
#
setenv ver s
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
#
AddData
 PtGrp  'Td'   # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  30     # 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   8.5    # maximum R in inner grid
 EMax  10.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 2
   3
   2.0 -1.0 1
   2.0 -1.0 1
   2.0 -1.0 1
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng 1 0.5      # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'T2'  # Scattering symmetry
 LMaxK   4     # 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
#
# put Hondo output into unit fort.50
cat <<eoi >hondo.out
 &ECENTER
   CENTER = 0.0, 0.0, 0.0/
 &GEOM
  Title=' Methane DZP Basis Set expanded as a1-a1-t2z-t2x-t2y',
  NATOM=5,
  ELNAM=     'C ',    'H ',    'H ',    'H ',    'H ',
     X = +0.000d0,+1.193d0,-1.193d0,+1.193d0,-1.193d0,
     Y = +0.000d0,+1.193d0,-1.193d0,-1.193d0,+1.193d0,
     Z = +0.000d0,+1.193d0,+1.193d0,-1.193d0,-1.193d0,
   iatnum = 6, 1, 1, 1, 1/
 &BASINF
  NMO=5, NBASIS=18,
  NOPRIM=6,1,1,1,4,4,4,1,1,1,
         3,1,
         3,1,
         3,1,
         3,1,
  IATMFR= 1,11,13,15,17,
  IATMTO=10,12,14,16,18/
 \$BASIS
    Carbon
                    1     S    1     4232.610000       0.758836
                    1     S    2      634.882000       1.400365
                    1     S    3      146.097000       2.258530
                    1     S    4       42.497400       3.050137
                    1     S    5       14.189200       3.108344
                    1     S    6        1.966600       0.287038

                    2     S    7        5.147700       2.435679

                    3     S    8        0.496200       0.421359

                    4     S    9        0.153300       0.174609

                    5     X   11       18.155700       0.990092
                    5     X   12        3.986400       0.926894
                    5     X   13        1.142900       0.650533
                    5     X   14        0.359400       0.253894

                    6     Y   11       18.155700       0.990092
                    6     Y   12        3.986400       0.926894
                    6     Y   13        1.142900       0.650533
                    6     Y   14        0.359400       0.253894

                    7     Z   11       18.155700       0.990092
                    7     Z   12        3.986400       0.926894
                    7     Z   13        1.142900       0.650533
                    7     Z   14        0.359400       0.253894

                    8     X   15        0.114600       0.095043

                    9     Y   15        0.114600       0.095043

                   10     Z   15        0.114600       0.095043
   Hydrogen
                   11     S    1       19.240600       0.214941
                   11     S    2        2.899200       0.366118
                   11     S    3        0.653400       0.423295

                   12     S    4        0.177600       0.194981
   Hydrogen
                   13     S    1       19.240600       0.214941
                   13     S    2        2.899200       0.366118
                   13     S    3        0.653400       0.423295

                   14     S    4        0.177600       0.194981
   Hydrogen
                   15     S    1       19.240600       0.214941
                   15     S    2        2.899200       0.366118
                   15     S    3        0.653400       0.423295

                   16     S    4        0.177600       0.194981
   Hydrogen
                   17     S    1       19.240600       0.214941
                   17     S    2        2.899200       0.366118
                   17     S    3        0.653400       0.423295

                   18     S    4        0.177600       0.194981

 \$END
 \$CMAT1
  1 1 0.60086000E+00 0.43742000E+00 0.00497000E-00-0.00110000E-00 0.00000000E-00
  1 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  1 3 0.00042000E+00 0.00025000E+00 0.00042000E+00 0.00025000E+00 0.00042000E-00
  1 4 0.00025000E-00 0.00042000E-00 0.00025000E+00
  2 1-0.11925000E+00-0.16071000E-00 0.42586000E+00 0.41077000E+00 0.00000000E+00
  2 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  2 3 0.13274000E+00 0.01812000E+00 0.13274000E+00 0.01812000E+00 0.13274000E-00
  2 4 0.01812000E-00 0.13274000E-00 0.01812000E+00
  3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.02795000E+00
  3 2 0.32291000E+00 0.40475000E+00-0.00708000E-00 0.08179000E+00 0.10252000E+00
  3 3 0.22676000E-00 0.18245000E-00 0.03558000E-00 0.02863000E-00-0.24487000E+00
  3 4-0.19703000E+00-0.01746000E+00-0.01405000E-00
  4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.47364000E+00
  4 2-0.14782000E-00 0.15064000E+00 0.11997000E-00-0.03744000E-00 0.03816000E+00
  4 3 0.15441000E-00 0.12424000E-00-0.05677000E-00-0.04568000E+00 0.15258000E+00
  4 4 0.12277000E+00-0.25021000E+00-0.20132000E-00
  5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.20919000E+00
  5 2 0.37783000E+00-0.28699000E+00 0.05299000E-00 0.09570000E+00-0.07269000E+00
  5 3 0.09723000E-00 0.07823000E-00-0.28324000E-00-0.22790000E-00 0.03835000E+00
  5 4 0.03086000E+00 0.14765000E+00 0.11880000E-00
 \$END
eoi
Convert hondo.out hondo
GetBlms
ExpOrb
GetPot
Scat
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit