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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Dear Lello,

thanks for posting your feedback here.
We are performing some tests now and will be back to you soon.

Kind regards,
Alex


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

[ This message was edited on Tue May 28 '13 at 1:54am by the author ]


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