=======================================
hree SAMPLE Input files for the PC Gamess are included below:

EXAMPLE-03 is for 6 water molecules in XY plane with
CHloride (-1 Charge) ion at the centre.

EXMAPLE-02 is for the same 6 water molecule cluster in
XY plane but with Calcium (+2 Charge) ion at the Centre.

EXAMPLE-03 is this 6 Water molecule cluster in XY Plane
without any ions within- the center is left as void

PCGAMESS Programme recognizes the ELEMENTAL metal
by the atomic nuclear charge (Ca:20/Cl:17/Na:11/Li:3)
========================================

               Sample Input:     EXAMPLE-03 below
EXAMPLE-03 is for 6 water molecules in XY plane with
CHloride (-1 Charge) ion at the centre.
--------------------------------------------------------------------------

! EXAMPLE-03.
!    1-A-1 CH2    RHF geometry optimization using GAMESS.
!
!    Although internal coordinates are used (COORD=ZMAT),
!    the optimization is done in Cartesian space (NZVAR=0).
!    This run uses a criterion (OPTTOL) on the gradient
!    which is tighter than is normally used.
!
!    This job tests the sp integral module, the RHF module,
!    and the geometry optimization module.
!
!    Using the default search METHOD=STANDARD,
!    FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
!    FINAL E= -37.2308175316, 7 iters, RMS grad= .0320881
!    FINAL E= -37.2375723414, 7 iters, RMS grad= .0056557
!    FINAL E= -37.2379944431, 6 iters, RMS grad= .0017901
!    FINAL E= -37.2380387832, 8 iters, RMS grad= .0003391
!    FINAL E= -37.2380397692, 6 iters, RMS grad= .0000030
!
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE  ICHARG=-1 $END
 $SYSTEM TIMLIM=2 MEMORY=100000 $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=STO NGAUSS=2 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
6O12H_Oct_CL_run1
 Cn   1

 O           8.0    -0.019421228     2.576196113     0.000000000
 O           8.0     2.245250349     1.235267937     0.000000000
 O           8.0     0.057796627    -2.419066377     0.000000000
 O           8.0    -2.125166877     1.438098022     0.000000000
 O           8.0    -2.008539114    -0.971382587     0.000000000
 O           8.0     2.203285541    -0.868655160     0.000000000
 CL        17.0     0.000000000     0.000000000     0.000000000
 H           1.0     0.895342459     3.015647657     0.000000000
 H           1.0    -0.957687991     3.015647657     0.000000000
 H           1.0    -2.064358953     2.475180463     0.000000000
 H           1.0    -3.016610712     0.982461546     0.000000000
 H           1.0     1.974212855     2.189782192     0.000000000
 H           1.0     3.182545059     0.904322449     0.000000000
 H           1.0    -0.828089491    -2.952056781     0.000000000
 H           1.0    -3.010131563    -0.534791023     0.000000000
 H           1.0    -2.008539114    -1.972974998     0.000000000
 H           1.0     1.098965662    -2.794794412     0.000000000
 H           1.0     2.100558110    -1.895929428     0.000000000
 H           1.0     3.179196131    -0.432063597     0.000000000
$END
6O12H_Oct_CL_run0
============================================

              Sample Input:  EXAMPLE-02 is below
EXMAPLE-02 is for the same 6 water molecule cluster in
XY plane but with Calcium (+2 Charge) ion at the Centre.
--------------------------------------------------------------------------------

! EXAMPLE-02.
!    1-A-1 CH2    RHF geometry optimization using GAMESS.
!
!    Although internal coordinates are used (COORD=ZMAT),
!    the optimization is done in Cartesian space (NZVAR=0).
!    This run uses a criterion (OPTTOL) on the gradient
!    which is tighter than is normally used.
!
!    This job tests the sp integral module, the RHF module,
!    and the geometry optimization module.
!
!    Using the default search METHOD=STANDARD,
!    FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
!    FINAL E= -37.2308175316, 7 iters, RMS grad= .0320881
!    FINAL E= -37.2375723414, 7 iters, RMS grad= .0056557
!    FINAL E= -37.2379944431, 6 iters, RMS grad= .0017901
!    FINAL E= -37.2380387832, 8 iters, RMS grad= .0003391
!    FINAL E= -37.2380397692, 6 iters, RMS grad= .0000030
!
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE  ICHARG=+2 $END
 $SYSTEM TIMLIM=2 MEMORY=100000 $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=STO NGAUSS=2 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
6O12H_Oct_CL_run1
 Cn   1

 O           8.0    -0.019421228     2.576196113     0.000000000
 O           8.0     2.245250349     1.235267937     0.000000000
 O           8.0     0.057796627    -2.419066377     0.000000000
 O           8.0    -2.125166877     1.438098022     0.000000000
 O           8.0    -2.008539114    -0.971382587     0.000000000
 O           8.0     2.203285541    -0.868655160     0.000000000
 Ca        18.0     0.000000000     0.000000000     0.000000000
 H           1.0     0.895342459     3.015647657     0.000000000
 H           1.0    -0.957687991     3.015647657     0.000000000
 H           1.0    -2.064358953     2.475180463     0.000000000
 H           1.0    -3.016610712     0.982461546     0.000000000
 H           1.0     1.974212855     2.189782192     0.000000000
 H           1.0     3.182545059     0.904322449     0.000000000
 H           1.0    -0.828089491    -2.952056781     0.000000000
 H           1.0    -3.010131563    -0.534791023     0.000000000
 H           1.0    -2.008539114    -1.972974998     0.000000000
 H           1.0     1.098965662    -2.794794412     0.000000000
 H           1.0     2.100558110    -1.895929428     0.000000000
 H           1.0     3.179196131    -0.432063597     0.000000000
$END
 6O12H_Oct_Ca_run0
=================================================

                           Sample Input:  EXAMPLE-02 is below
EXAMPLE-03 is this 6 Water molecule cluster in XY Plane
without any ions within- the center is left as void
---------------------------------------------------------------------------------------

! EXAMPLE-01.
!    1-A-1 CH2    RHF geometry optimization using GAMESS.
!
!    Although internal coordinates are used (COORD=ZMAT),
!    the optimization is done in Cartesian space (NZVAR=0).
!    This run uses a criterion (OPTTOL) on the gradient
!    which is tighter than is normally used.
!
!    This job tests the sp integral module, the RHF module,
!    and the geometry optimization module.
!
!    Using the default search METHOD=STANDARD,
!    FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
!    FINAL E= -37.2308175316, 7 iters, RMS grad= .0320881
!    FINAL E= -37.2375723414, 7 iters, RMS grad= .0056557
!    FINAL E= -37.2379944431, 6 iters, RMS grad= .0017901
!    FINAL E= -37.2380387832, 8 iters, RMS grad= .0003391
!    FINAL E= -37.2380397692, 6 iters, RMS grad= .0000030
!
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE  ICHARG=+2 $END
 $SYSTEM TIMLIM=2 MEMORY=100000 $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=STO NGAUSS=2 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
6O12H_Oct_CL_run1
 Cn   1

 O           8.0    -0.019421228     2.576196113     0.000000000
 O           8.0     2.245250349     1.235267937     0.000000000
 O           8.0     0.057796627    -2.419066377     0.000000000
 O           8.0    -2.125166877     1.438098022     0.000000000
 O           8.0    -2.008539114    -0.971382587     0.000000000
 O           8.0     2.203285541    -0.868655160     0.000000000
 H           1.0     0.895342459     3.015647657     0.000000000
 H           1.0    -0.957687991     3.015647657     0.000000000
 H           1.0    -2.064358953     2.475180463     0.000000000
 H           1.0    -3.016610712     0.982461546     0.000000000
 H           1.0     1.974212855     2.189782192     0.000000000
 H           1.0     3.182545059     0.904322449     0.000000000
 H           1.0    -0.828089491    -2.952056781     0.000000000
 H           1.0    -3.010131563    -0.534791023     0.000000000
 H           1.0    -2.008539114    -1.972974998     0.000000000
 H           1.0     1.098965662    -2.794794412     0.000000000
 H           1.0     2.100558110    -1.895929428     0.000000000
 H           1.0     3.179196131    -0.432063597     0.000000000
$END
 6O12H_Oct_Ca_run0