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Re: Error: Fatal spin purity violation!

Alex Granovsky
gran@classic.chem.msu.su


Dear All,

I must confess there are some problems with the spin purity check
of doublet states generated using ALDET CI (singlet and triplet
states are OK). This check was a last minute change to the final
Firefly v. 8.0.0 code. There is no way to disable this check.
We are preparing a fix to this bug. Meanwhile, for doublet states,
one needs to use GUGA CI. We are sorry for this inconveniences.

Kind regards,
Alex Granovsky



On Fri Sep 27 '13 7:48pm, lello wrote
-------------------------------------
>Dear All,

>I have just downloaded the new final release and I was testing it with
>a few input files that were perfectly working with all the
>ff8 beta releases. However with the official release
>I have the following message:

>--------------------------------------------------
>      ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
>            PROGRAM WRITTEN BY ALEX A. GRANOVSKY    
>     --------------------------------------------------
> Fatal:  spin purity violation!

>and the programs stops.

>The calculations is a CASSCF.
>Here are just the input keywords:

>$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MAXIT=120
>         D5=.T. FSTINT=.T. GENCON=.T. ICHARG=1 MULT=2 INTTYP=HONDO ICUT=11 ITOL=20 $END
> $SCF DIRSCF=.TRUE. $END
> $SYSTEM TIMLIM=1000000 MEMORY=100000000 KDIAG=0 NOJAC=100 idle=1 $END
> $P2P P2P=.T. DLB=.T. $END
> $TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
> $BASIS EXTFIL=.T. GBASIS=cc-pVDZ $END
> $MCSCF CISTEP=ALDET SOSCF=.T. NUMFO=4 MAXIT=200 ACURCY=1.0E-7 $END
> $MCSCF NPFLG(9)=1 $END
> $DET NCORE=65 NACT=7 NELS=5 NSTATE=4 ITERMX=400
>     WSTATE(1)=1.0,1.0 CVGTOL=1.0E-7 $END
> $PCM SOLVNT=METHYCL $END
> $DATA
>


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