Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com
Sincerely
On Sat Feb 26 '11 6:11pm, Alex Granovsky wrote
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>Dear Amir,
>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
>>