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Re^5: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


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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