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Alex Granovsky
gran@classic.chem.msu.su

I'm sorry for delay with my reply.

The message on spin purity violation is not error by itself.
It rather indicates that the accuracy of computations should
be increased to avoid spin-impure approximate CI roots.

The problem was in that Firefly 8.0.0 had an error resulting to false
positive detection of spin impurities for doublet and quartet states.
It is supposed to be fixed in FF 8.0.1

All the best,
Alex


On Sat Jan 11 '14 5:33am, Pavlo Solntsev wrote
----------------------------------------------
>Alex,

>I got the message by doing SA-CASSCF over two doublet and quartet. Error has gone by switching to average over two doublets only. I will try to get this solution first and then will use it to add triplet states. If i get the same error i will let you know.

>I already overwrote the output file. SO i need to repeat the calculations once again to reproduce the error.

>Pavlo.
>
>
>
>
>On Thu Jan 9 '14 3:48pm, Alex Granovsky wrote
>---------------------------------------------
>>Dear Pavlo,

>>This can be quite a meaningful message, not just an artifact of some errors.

>>To check this, I need your input file and the complete output file.

>>All the best,
>>Alex

>>
>>
>>
>>
>>On Thu Jan 9 '14 6:30am, Pavlo Solntsev wrote
>>---------------------------------------------
>>>Alex,

>>>I am using the latest version of FF and spin violation still here. SS-CASSCF/Aldet (pures=.t.) I may provide an additional information if needed. I am using  Firefly version 8.0.1, build number 8540  
>>>iMPI over 12 CPUS.
>>>
>>>
>>>
>>> ..... DONE WITH CASSCF ORBITAL UPDATE .....

>>>                         TIMING STATISTICS ON NODE 0:
>>> CPU        TIME:   STEP =    201.47 ,  TOTAL =     1576.1 SECONDS (   26.3 MIN)
>>> WALL CLOCK TIME:   STEP =    200.21 ,  TOTAL =     1578.8 SECONDS (   26.3 MIN)
>>> CPU UTILIZATION:   STEP =    100.63%,  TOTAL =      99.83%

>>> ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
>>>   1   -4957.029816886   -4957.029816886  0.061125 8.769E-02  3   0.0000
>>> Fatal:  spin purity violation!

>>> ADDRESS 0xEFDB6C76 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>>                         TIMING STATISTICS ON NODE 0:
>>> CPU        TIME:   STEP =   1361.78 ,  TOTAL =     2937.9 SECONDS (   49.0 MIN)
>>> WALL CLOCK TIME:   STEP =   1362.04 ,  TOTAL =     2940.8 SECONDS (   49.0 MIN)
>>> CPU UTILIZATION:   STEP =     99.98%,  TOTAL =      99.90%

>>>   178835094 WORDS OF    DYNAMIC MEMORY USED
>>>     8279020 BYTES OF    HEAP MEMORY    USED,      210622 BYTES REMAIN IN USE
>>> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 20:07:35  8-JAN-2014    
>>>