lello
raffaele.borrelli@unito.it
I am attaching my full input.
If I remember correctly, the starting orbitals were obtained from
a previous MCSCF calculation without solvent, and the guess of
that MCSCF was taken from a ROHF calculation.
On Tue May 28 '13 5:39pm, Alex Granovsky wrote
----------------------------------------------
>Hello,
>sorry I cannot reproduce your calculations. The self-consistent
>PCM reaction field at the first geometry dramatically differs
>between what I see in your output and the results of my calculations.
>Evidently in this case PCM is very sensitive to starting orbitals.
>This sensitivity could explain the problems you faced.
>Could you please attach the exact input file you used and provide
>a brief description on how orbitals was generated?
>By the way, with the orbitals I use geometry optimization behaves
>quite logical. It converges to CI point and then oscillates in its
>vicinity as it should if there is no minimum on the S1 PES.
>Kind regards,
>Alex Granovsky
>
>
>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 contains the 1832 kb attachment [ cas-S1-sa_1.inp ] |