Ceilidh ... Re^6: Problems with SA-MCSCF Geometry optimization

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Re^6: Problems with SA-MCSCF Geometry optimization

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

Mon May 20 '13 2:59pm

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