! EXAM 37.
!    water trimer...illustration of FMO method on clusters
!
!    A total of 21 energies are computed in this run,
!    of which the very first and last are -75.0201194583
!    and -149.9943977172, from various monomer and dimer
!    calculations.  Combined together, the results for
!    2-body FMO-RHF are:
!    Euncorr(2)= -224.910612407, RMS GRADIENT = 0.0267805
!
!    Explicit RHF/STO-3G calculation on these coords has
!             E= -224.9112662623,          grad=0.0269349
!
!    See ../gamess/tools/fmo for larger examples based on
!    published data and examples involving bond fractioning.
!
 $contrl scftyp=rhf runtyp=gradient $end
 $system timlim=1 $end
 $basis  gbasis=sto ngauss=3 $end
 $fmo    nfrag=3 icharg(1)=0,0,0
         frgnam(1)=frag01,frag02,frag03
         indat(1)=1,1,1,
                  2,2,2,
                  3,3,3
 $end
 $fmoprp nprint=0 $end
 $fmoxyz
O  O        .000000     .000000     .000000
H  H        .000000     .000000     .957200
H  H        .926627     .000000    -.239987
O  O       2.542027     .893763   -1.001593
H  H       1.991815    1.623962   -1.284979
H  H       2.958433     .581215   -1.804806
O  O        .162059    2.462918   -1.477183
H  H       -.189749    1.755643    -.936605
H  H       -.375542    2.449889   -2.269046
 $end
 $data
Basis set input, with no atomic coordinates
C1
h-1 1
c-1 6
n-1 7
o-1 8
 $end

Link to the log file of this example.
exam37 Log File


created on 6/20/2013