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, Error about RSURFACE:GRADIENT OUT OF RANGE

Fumihito Mohri
qzg00677@nifty.com


Dear Firefly users

I have tried RSURFACE calculation, using a sample file of input.zmt downloaded from
the following site.

http://classic.chem.msu.su/gran/gamess/scan.html
        download additional samples

This calculation gave extremely large gradient and then stopped abnormally(Firefly version is 8.20).

   MAXIMUM GRADIENT = 29.2097047    RMS GRADIENT = 4.6972733
     OPTIMIZATION ABORTED.
   -- GRADIENT OUT OF RANGE
   -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

ADDRESS 0x0077D6E1 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

This error occurred at C5 and C6 which configure the variable of VECT1.

Next, I added $SCF line written as;

 $SCF DIIS=.T.  SOSCF=.F.  dirscf=.t. damp=.t. $END

But, the same error as above occurred.

Could you tell me how I can resolve the above problem.

Best regards,
F. Mohri


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