Learn how to ask questions correctly

Alex Granovsky

gran@classic.chem.msu.su

Hello,

sorry I cannot reproduce your output file with the input file

you have sent. I'm attaching an archive with two files, the first

one is copy-paste from your sample output, the second one contains

the results I have obtained on my computer. Note the difference in

the final MCSCF energies.

Could you please double-check if you attached the correct input?

Kind regards,

Alex Granovsky

On Tue May 28 '13 8:17pm, lello wrote

-------------------------------------

>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 4 kb attachment [ firstcas.rar ] Results of the first CASSCF procedure |

Wed May 29 '13 1:53am

This message read