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Alex Granovsky
gran@classic.chem.msu.su

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