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! EXAM28. Morokuma energy decomposition.
! This run duplicates a result from Table 16 of
! H.Umeyama, K.Morokuma, J.Am.Chem.Soc. 99,1316(1977)
!
! GAMESS literature
! ES= -14.02 -14.0
! EX= 8.98 9.0
! PL= -1.12 -1.1
! CT= -2.37 -2.4
! MIX= -0.43 -0.4
! total -8.96 -9.0
!
! Enter $LMOEDA instead of $MOROKM for an alternative
! energy analysis, supporting many more calculations.
!
$contrl scftyp=rhf runtyp=eda coord=zmt $end
$system timlim=1 $end
$basis gbasis=n31 ngauss=4 $end
$guess guess=huckel $end

$morokm iatm(1)=3 $end

x$lmoeda matom(1)=3,4 mcharg(1)=0,0 mmult(1)=1,1 $end
x$contrl nosym=1 $end
xSsystem mwords=8 $end

$data
water-ammonia dimer...4-31G basis set
Cs

H
O 1 rOH
H 2 rOH 1 aHOH
N 2 R 1 aHOH 3 0.0
H 4 rNH 3 aHNaxis 1 180.0
H 4 rNH 3 aHNaxis 5 +120.0
H 4 rNH 3 aHNaxis 5 -120.0

rOH=0.956
aHOH=105.2
rNH=1.0124
aHNaxis=112.1451 ! makes HNH=106.67
R=2.93
$end