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Re^3: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

Alex Granovsky
gran@classic.chem.msu.su


Hi,

you need to put

 $statpt fmaxt=1000 $end

or any other large number.

You also need to examine your starting geometry because
large gradient may indicate some problems with molecular
geometry.

Kind regards,
Alex Granovsky


On Sat Dec 7 '13 5:04am, guilherme wrote
----------------------------------------
>Do I put "FMAXT=.f."  ?
>
>
>---------------------------------------------
>>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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