! 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

Link to the log file of this example.
exam08 Log File


created on 6/20/2013