Alex Granovsky
gran@classic.chem.msu.su
could you paste your input file here?
All the best,
Alex Granovsky
On Wed Dec 11 '13 2:07am, guilherme wrote
-----------------------------------------
>Yeah, it's strange because I'm using the version 8.0.0 build number 8240...
>
>
>----------------------------------------------
>>Hi,
>>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!