Alex Granovsky
gran@classic.chem.msu.su
to use this keyword you must be using official Firefly v. 8.0.0 build # 8240 or above.
Kind regards,
Alex Granovsky
On Tue Dec 10 '13 5:45am, guilherme wrote
-----------------------------------------
>Well, it's strange. I just copied and pasted the keyword that
>you gave me and then Firefly gave the error:
> ***** ERROR IN $STATPT INPUT *****
> ADDRESS 0x0937C05C HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>
>
>---------------------------------------------
>>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!