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Conical intersection searching with more than two averaged states

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


Dear Firefly users,

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,
Loc Joubert-Doriol


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