Fumihito Mohri
qzg00677@nifty.com
A revised file with HESS=CALC (IFREEZ(1)=10,VECT1(10)=1) do not give GRADIENT OUT OF RANGE
and runs normally. This job is very time consuming. On the other hand, Hartee-Fock calculation with HESS=CALC (i.e.DFTTYP=B3LYP1 is deleted) is not time consuming, due to that RECONDITIONED CONJUGATED GRADIENT SOLVER works.
F. Mohri
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On Sat Jul 14 '18 3:05pm, Fumihito Mohri wrote
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>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.htmlhttp://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