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Loic Joubert-Doriol
loic.joubert.doriol@gmail.com

I have troubles optimizing a Conical Intersection point. The optimization is done at the MCSCF level while averaging 3 states: ground, first excited, and second excited states, with equal weights, and the intersection is between first and second excited states.

For this type of calculation, I obtain the following error message:
' ADDRESS 0x0914B7EA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)'
which appears right after the section 'DAVIDSON METHOD CI-MATRIX DIAGONALIZATION', and the calculation stops.

When I run the same calculation with a weight of zero on the ground state (state-averaging over 2 states), I have no problem and have been able to optimize the geometry.

I found in the maual that optimizing CIs with more than 2 averaged states should be possible since version 8.0.0, and I am using version 8.0.1.

My input is the following:
'
$CONTRL
   SCFTYP=MCSCF  RUNTYP=optimize  MAXIT=150  ICHARG=-1
   MULT=1        UNITS=angstrom   fstint=.t. gencon=.t.  EXETYP=run
$END
$moorth nostf=1       nozero=1 tole=0 tolz=0 $END
$system TIMLIM=597000 mwords=250      $END
$smp    csmtx=.t.     call64=1        $END
$p2p    p2p=.t.       dlb=.t.         $END
$TRANS  dirtrf=.t.    aoints=dist altpar=.t. mptran=2  mode=111   $END
$basis  GBASIS=N31    NGAUSS=6    NDFUNC=1   NPFUNC=0  DIFFSP=.f. DIFFS=.f. $END
$GUESS  GUESS=moread  NORB=144    norder=0   $END
$SCF    DIRSCF=.F.    DIIS=.T.    SOSCF=.F.  SHIFT=.F. $END

$MCSCF
   CISTEP=GUGA SOSCF=.T.   FULLNR=.F.      FCORE=.F.       istate=2
   maxit=100   fors=.t.    acurcy=5d-8     ENGTOL=5.0d-13  MICIT=20
$END
$DRT    NMCC=141          NDOC=1     NALP=0 NVAL=2 FORS=.t. $END
$GUGDIA NSTATE=3          ITERMX=150 $END
$GUGDM  NFLGDM(1)=0, 2, 2 IROOT=2    $END
$GUGDM2 WSTATE(1)=1, 1, 1 $END
$GUGEM  pack2=.t.         $END

$MCAVER jstate=3 CONIC=2 $END
$CONIC  $END
$STATPT
   OPTTOL=0.0001 method=CONIC NSTEP=50  HSSEND=.t.
   IFREEZ(1)=7,8,9,43,44,45,46,47,48,127,128,129,163,164,165,178,179,180,181,182,183
$END
$DATA
...
'

Does one of you have an idea of what I am doing wrong and cannot optimize the CI while averaging over 3 states?
Thank you,
Loïc Joubert-Doriol