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Re^4: Problems with SA-MCSCF Geometry optimization

lello
raffaele.borrelli@unito.it

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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