! 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