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Re^9: Problems with SA-MCSCF Geometry optimization

lello
raffaele.borrelli@unito.it


Hi,

the file that you call firstcas_strange.out is the output I sent you,
and you are saying that the file firstcas_ok.out is what you get as
output from my input? Is that correct?

In this case that's really strange.
I have run the calculation once again and I
can reproduce exactly my numbers with the input I gave you.
I am attaching the input once again.




On Wed May 29 '13 1:53am, Alex Granovsky wrote
----------------------------------------------
>Hello,

>sorry I cannot reproduce your output file with the input file
>you have sent. I'm attaching an archive with two files, the first
>one is copy-paste from your sample output, the second one contains
>the results I have obtained on my computer. Note the difference in
>the final MCSCF energies.

>Could you please double-check if you attached the correct input?

>Kind regards,
>Alex Granovsky
>
>
>
>On Tue May 28 '13 8:17pm, lello wrote
>-------------------------------------
>>Hello,

>>I am attaching my full input.

>>If I remember correctly, the starting orbitals were obtained from
>>a previous MCSCF  calculation without solvent, and the guess of
>>that MCSCF was taken from a ROHF calculation.
>>
>>
>>
>>On Tue May 28 '13 5:39pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>sorry I cannot reproduce your calculations. The self-consistent
>>>PCM reaction field at the first geometry dramatically differs
>>>between what I see in your output and the results of my calculations.
>>>Evidently in this case PCM is very sensitive to starting orbitals.
>>>This sensitivity could explain the problems you faced.

>>>Could you please attach the exact input file you used and provide
>>>a brief description on how orbitals was generated?

>>>By the way, with the orbitals I use geometry optimization behaves
>>>quite logical. It converges to CI point and then oscillates in its
>>>vicinity as it should if there is no minimum on the S1 PES.

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Sat May 25 '13 10:14pm, lello wrote
>>>--------------------------------------
>>>>Just to close my feedback on this point. I used the same input
>>>>posted on the site but without PCM and the geometry optimization
>>>>at SA-MCSCF level converged without problems in a about 8 cycles.

>>>>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

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