! EXAM08. ! 1-A-1 H2O RHF + MP2 gradient calculation. ! This job generates RHF orbitals which should be saved ! for use with EXAM9. This run, together with EXAM9, ! shows a much more typical MCSCF calculation, which ! should always be started with some sort of SCF MOs. ! This job also tests the 2nd order Moller-Plesset code, ! exercizing the parallel code for this, even if p=1. ! ! The FINAL E is -75.5854099068 after 10 iterations. ! E(MP2) is -75.7060362006, RMS grad=0.017449522 ! dipole moments are SCF=2.435689, MP2=2.329368 ! $CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=GRADIENT $END $SYSTEM TIMLIM=1 MEMDDI=1 PARALL=.TRUE. $END $BASIS GBASIS=N21 NGAUSS=3 $END $GUESS GUESS=HUCKEL $END $DATA Water...RHF/3-21G...exp.geom...R(OH)=0.95781,A(HOH)=104.4776 Cnv 2 OXYGEN 8.0 HYDROGEN 1.0 0.0 0.7572157 0.5865358 $END