! 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

Link to the log file of this example.
exam28 Log File


created on 6/20/2013