! EXAM05
! CH2 CI calculation.
! The wavefunction is RHF + CI-SD, within the minimal
! basis, containing 55 configurations. Two CI roots
! are found, and the gradient of the higher state is
! then computed.
!
! Note that CI gradients have several restrictions,
! which are further described in the $LAGRAN group.
!
! FINAL energy of RHF = -38.3704885135 after 10 iters.
! State 1 EIGENvalue = -38.4270674142, c(1) = 0.970224
! State 2 EIGENvalue = -38.3130036831, c(29) = 0.990865
! The upper state's dipole moment is 0.708275 Debye
! from the expectation value density, and 0.691104
! from the relaxed density (it is well known that CI
! does not satisfy the Hellmann-Feynmann theorem).
! The upper state has RMS gradient 0.032264079
!
$CONTRL SCFTYP=RHF CITYP=GUGA RUNTYP=GRADIENT $END
$SYSTEM TIMLIM=1 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$GUESS GUESS=HUCKEL $END
! look at all state symmetries, by using C1 symmetry
$CIDRT GROUP=C1 IEXCIT=2 NFZC=1 NDOC=3 NVAL=3 $END
! lowest singlet is 1-A-1, 1st excited singlet is 1-B-1
$GUGDIA NSTATE=2 $END
! compute properties of the 1-B-1 state
$GUGDM NFLGDM(1)=1,1 IROOT=2 $END
! compute gradient of the 1-B-1 state
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$DATA
Methylene...CI...STO-3G basis
Cnv 2
Carbon 6.0
Hydrogen 1.0 0.0 0.82884 0.7079
$END

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exam05 Log File

created on 6/20/2013