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Re^3: Error: Fatal spin purity violation!

Alex Granovsky
gran@classic.chem.msu.su


Dear Lello,

the fix is available as a part of Firefly v. 8.0.1

Kind regards,
Alex Granovsky


On Mon Sep 30 '13 12:28pm, lello wrote
--------------------------------------
>Dear Alex,

>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
>>>


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