Alex Granovsky
gran@classic.chem.msu.su
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!