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lello
raffaele.borrelli@unito.it

thanks for the reply. If I can I'll switch to GUGA CI,
otherwise I'll wait for the fix...

Lello

On Sat Sep 28 '13 5:11pm, Alex Granovsky wrote
----------------------------------------------
>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
>>