Alex Granovsky
gran@classic.chem.msu.su
thanks for posting your feedback here.
We are performing some tests now and will be back to you soon.
Kind regards,
Alex
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
[ This message was edited on Tue May 28 '13 at 1:54am by the author ]