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lello
raffaele.borrelli@unito.it

I am testing the new 8.0RC but I think that the problem is still
there, ort at least I observe always the same behaviour, i.e. the
during and MCSCF+PCM+gradients the energy starts to decreas and
the increasese.
I can't understand if this problem is only related to this system,
in which case I'd like to understand why, or if it is a
general problem.

I am attaching my input and output files.

Lello

On Mon May 20 '13 3:14pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>the problem was not specific to state-averaged calculations,
>it was pertained to state-specific MCSCF + PCM gradients as well.

>Kind regards,
>Alex Granovsky
>
>
>On Mon May 20 '13 2:59pm, lello wrote
>-------------------------------------
>>Ok thanks, I was running other calculations of the same type
>>and I guess I must resubmit the jobs. Just to be sure,
>>was it a problem only for state averaged or also for state
>>specific calculations?

>>Lello

>>On Mon May 20 '13 2:25pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>this problem (a missed factor of 0.5 in gradient contribution)
>>>was specific to combination of PCM + MCSCF + gradients only.

>>>Kind regards,
>>>Alex Granovsky

>>>On Mon May 20 '13 2:13pm, lello wrote
>>>-------------------------------------
>>>>Thanks a lot.
>>>>I'll try the new release right away.
>>>>Could you please tell me if all SA-MCSCF calculations
>>>>were affected by this problem, or if it was specific to this case?

>>>>Lello
>>>>
>>>>
>>>>On Mon May 20 '13 1:40pm, Alex Granovsky wrote
>>>>----------------------------------------------
>>>>>Dear Lello,

>>>>>we have fixed the problem. Attached please find a sample input and
>>>>>output files. You need to update to the latest Firefly v. 8.0.0 RC
>>>>>build # 7697 binaries (I have updated them today).

>>>>>Kind regards,
>>>>>Alex Granovsky

>>>>>On Thu May 16 '13 8:56am, lello wrote
>>>>>-------------------------------------
>>>>>>Hi,
>>>>>>I have attached the input.
>>>>>>
>>>>>>
>>>>>>On Wed May 15 '13 11:31pm, Alex Granovsky wrote
>>>>>>-----------------------------------------------
>>>>>>>Hello,

>>>>>>>could you please send me your input file?

>>>>>>>Kind regards,
>>>>>>>Alex Granovsky
>>>>>>>
>>>>>>>
>>>>>>>On Wed May 15 '13 10:55pm, lello wrote
>>>>>>>--------------------------------------
>>>>>>>>Dear all,

>>>>>>>>I am trying to perform a SA-MCSCF geometry optimization
>>>>>>>>of the ground state of a system, and I have the following behaviour
>>>>>>>>of the energy of the target state:

>>>>>>>> NSERCH=  0     ENERGY= -915.9734212   RMS GRAD = 0.0095239
>>>>>>>>  NSERCH=  1     ENERGY= -915.9501045   RMS GRAD = 0.0196205
>>>>>>>>  NSERCH=  2     ENERGY= -915.9576756   RMS GRAD = 0.0058206
>>>>>>>>  NSERCH=  3     ENERGY= -915.9634734   RMS GRAD = 0.0091716
>>>>>>>>  NSERCH=  4     ENERGY= -915.9626773   RMS GRAD = 0.0056877
>>>>>>>>  NSERCH=  5     ENERGY= -915.9597202   RMS GRAD = 0.0036023
>>>>>>>>  NSERCH=  6     ENERGY= -915.9586388   RMS GRAD = 0.0022706
>>>>>>>>  NSERCH=  7     ENERGY= -915.9581777   RMS GRAD = 0.0020863
>>>>>>>>  NSERCH=  8     ENERGY= -915.9575078   RMS GRAD = 0.0033306
>>>>>>>>  NSERCH=  9     ENERGY= -915.9566032   RMS GRAD = 0.0036036
>>>>>>>>  NSERCH= 10     ENERGY= -915.9559209   RMS GRAD = 0.0035010
>>>>>>>>...
>>>>>>>>-----
>>>>>>>>As you can see the first point is quite low in energy but after that
>>>>>>>>the energy increase a lot. I have let the optimization run for more than 100 cycles but the energy is always high and never reaches
>>>>>>>>that of the first point.
>>>>>>>>I have observed this behaviour in a several
>>>>>>>>cases. Is it just a problem of coordinate choice for the optimization
>>>>>>>>or am I doing something wrong?
>>>>>>>>Below is my input:

>>>>>>>> $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE 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 $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=6 MAXIT=100 ACURCY=1.0E-7 $END
>>>>>>>> $MCSCF NTRACK=2 ISTATE=1 $END
>>>>>>>> $MCSCF NPFLG(9)=1 $END
>>>>>>>> $DET NCORE=66 NACT=4 NELS=3 NSTATE=4 ITERMX=400
>>>>>>>>     WSTATE(1)=1.0,1.0 CVGTOL=1.0E-7 $END
>>>>>>>> $PCM SOLVNT=METHYCL $END
>>>>>>>> $STATPT NSTEP=200 METHOD=GDIIS OPTTOL=0.0015 NPRT=1 NPUN=2 $END
>>>>>>>>
>>>>>>>>
>>>>>>>>Thanks in advance,
>>>>>>>>Lello

This message contains the 1832 kb attachment [ cas-S1-sa.inp ] Input file