! EXAM23. ! semiempirical calculation, using the MOPAC/GAMESS combo ! AM1 gets the geometry disasterously wrong! ! ! initial geometry, MNDO AM1 PM3 ! HEAT OF FORMATION 105.14088 93.45997 46.89387 ! RMS gradient 0.0818157 0.1008587 0.0366232 ! optimized geometry (# steps), 8 10 7 ! HEAT OF FORMATION 46.45648 -1.81730 -2.79646 ! RMS gradient 0.0000063 0.0000062 0.0000187 ! r(SiH) 1.42108 1.45806 1.52101 ! a(HSiH) 101.956 120.000 96.298 ! ! At the optimized PM3 geometry, the charge on Si= -.4681, ! and the dipole moment is 2.346 Debye. ! $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=-1 $END $SYSTEM TIMLIM=1 $END $BASIS GBASIS=PM3 $END $DATA Silyl anion...comparison of semiempirical models Cnv 3 Si H 1 rSiH H 1 rSiH 2 aHSiH H 1 rSiH 2 aHSiH 3 aHSiH -1 rSiH=1.15 aHSiH=110.0 $END