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lello

raffaele.borrelli@unito.it

Hello,

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 ] |

Tue May 28 '13 8:17pm

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