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! 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