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Re^3: Crash with state-specific gradients in MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Dear Bernhard,

this bug was fixed in Firefly v. 8.0.1

Kind regards,
Alex Granovsky


On Tue Dec 31 '13 8:40pm, Alex Granovsky wrote
----------------------------------------------
>Dear Bernhard,

>I was able to reproduce the problem. It will be fixed soon.

>Kind regards,
>Alex
>
>
>On Tue Dec 31 '13 7:13pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Bernhard,

>>there most likely should be a more informative error message
>>located a few lines above the message you have provided.
>>The latter only allows to conclude that the problem was
>>encountered in the MCSCF module.

>>In addition, could you please provide me the exact input or
>>output files?

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Tue Dec 31 '13 6:28pm, Bernhard Dick wrote
>>---------------------------------------------
>>>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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