! 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