Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


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


[ Previous ] [ Next ] [ Index ]           Tue May 28 '13 5:39pm
[ Reply ] [ Edit ] [ Delete ]           This message read 606 times