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Crash with state-specific gradients in MCSCF

Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de


Dear Alex,
I want to calculate state specific gradients for two states near a conical intersection. I get a crash with the following message:

ADDRESS 0x00640C48 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

The options are:

$SYSTEM TIMLIM=60000 MWORDS=40 KDIAG=0 NOJAC=1 $END
$P2P p2p=.t. dlb=.t. $END
$CONTRL SCFTYP=MCSCF RUNTYP=GRADIENT EXETYP=RUN MULT=2 ICHARG=0
 MAXIT=50 COORD=UNIQUE fstint=.t. gencon=.f. inttyp=hondo icut=11
 NZVAR=0 MPLEVL=0 $END
$BASIS GBASIS=cc-pvdz extfil=.t. $END
$STATPT METHOD=GDIIS NSTEP=20 NOREG=5 METHOD=CONIC $END
$MOORTH NOSTF=.T. NOZERO=.T. SYMS=.T. SYMDEN=.T. SYMVEC=.T.
 SYMVX=.T. TOLE=0.0D0 TOLZ=0.0D0 $END
$SCF DIRSCF=.TRUE. DIIS=.TRUE. $END
$MCSCF CISTEP=GUGA fullnr=.f. MAXIT=100 ISTATE=1 NTRACK=2
 fors=.t. acurcy=1d-7 engtol=1d-12 $END
$MCAVER JSTATE=2 CONIC=2 $END
$DRT GROUP=C1 ISTSYM=1 NMCC=9 NDOC=1 NALP=1 NVAL=1 FORS=.T. $END
$trans mptran=2 dirtrf=.t. mode=112 $end
$GUGDM2 wstate(1)=1,1  cutoff=1d-12 $end
$GUGDIA ITERMX=200 NSTATE=2 cvgtol=1d-7 $END
$gugem pack2=.t. cutoff=1d-13 $end
$GUESS GUESS=MOREAD NORB=12 $END

When i replace "RUNTYP=GRADIENT" with "RUNTYP=OPTIMIZE", however, the program performs geometry optimization of the conical intersection. This might be similar to the problem reported with respect to MP2 gradient about 3 weeks ago. GENCON=.F. did not help. I think, such an error should never happen even with incorrect keywords.

best regards,
Bernhard


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