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Re: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

Alex Granovsky
gran@classic.chem.msu.su


Hi,

you can specify non-default FMAXT in the $STATPT input group.
The default value of FMAXT is 10.0

Kind regards,
Alex Granovsky




On Sat Dec 7 '13 2:30am, guilherme wrote
----------------------------------------
>Well guys, I have a little problem:

>>OPTIMIZATION ABORTED.
>>    -- GRADIENT OUT OF RANGE
>>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>and yes, I've already added the keyword

>$statpt DXMAX=0.1 TRUPD=.f. $end

>but the error persists. Could anyone help me?

>My input is:

> $contrl runtyp=optimize coord=zmt nzvar= 183 $end
> $basis  gbasis=N31 ngauss=6 $end
> $statpt dxmax=0.1 trupd=.f. $end
> $statpt opttol=1d-5 nstep=1000 ifreez(1)=6 $end
> $data

>Thank you!


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