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Re: Conical intersection searching with more than two averaged states

Alex Granovsky
gran@classic.chem.msu.su


Hi,
for multi-root CI optimization you need to add the following line
to your input:

 $mcaver multiw=.t. $end

As described in the Firefly's manual:

MULTIW is the flag that should be set for runs computing semi-
numerical SS gradients for SA-MCSCF for two states (i.e. states ISTATE
and JSTATE) when other states are present in the averaging procedure.
If not set, these runs will abort after performing some preliminary
setup. If only the states ISTATE and JSTATE are present in the MCSCF
averaging, this flag should not be used. Internally, this flag directs
Firefly to compute SS gradients for two states independently on each
other. When set to .FALSE., the SS gradient is computed only for state
ISTATE after which the gradient for state JSATET is computed based on
the averaged effective gradient and on the gradient of state ISTATE.
The second approach is approximately 5/3 times faster but is only
possible if there are no additional states in the state averaging.

Hope this helps.

Kind regards,
Alex Granovsky


On Wed Apr 23 '14 3:52am, Loic Joubert-Doriol wrote
---------------------------------------------------
>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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