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Alex Granovsky
gran@classic.chem.msu.su

are you running calculations in parallel or rather using a single process with mklnp set to 4?

Regards,
Alex Granovsky

On Fri Feb 25 '11 11:47pm, Amir Nasser Shamkhali wrote
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>Dear Firefly users
>I'm working on optimization of a complex of Zn with porphyrin ligand. After one week and using 4 processors and 40 optimization steps, the RMS of gradients can not be lower than 298 and the calculation continues yet. What can I do for faster convergence of optimization process?
>Thanks for your attention.

>My input keywords is as follows:
> $CONTRL scftyp=RHF runtyp=optimize icharg=0 mult=1
> coord=zmt NZVAR=402 dfttyp=B3LYP MAXIT=100 UNITS=ANGS $END
> $SYSTEM mklnp=4 TIMLIM=1000000 memory=60000000 $END
> $SMP call64=.T. $END
> $GUESS  GUESS=HUCKEL   $END
> $statpt nstep=200 $end
> $ZMAT  DLC=1 Auto=1 $end
> $BASIS  GBASIS=TZV POLAR=HONDO7 $END
>