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Re^9: Problems with SA-MCSCF Geometry optimization



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

>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.

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

>>>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?


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

>>>>>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?

>>>>>>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
>>>>>>>>I have attached the input.
>>>>>>>>On Wed May 15 '13 11:31pm, Alex Granovsky wrote

>>>>>>>>>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:

>>>>>>>>>>         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
>>>>>>>>>> $BASIS EXTFIL=.T. GBASIS=cc-pVDZ $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
>>>>>>>>>>Thanks in advance,

This message contains the 1832 kb attachment
[ cas-S1-sa_1.inp ]

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