Quoting moitrayee.mbu.iisc.ernet.in:
> 2. Using REDIII-Tools- the input .com file was produced as follows:
>
> %Mem=128MB
> %NProc=1
>
> #P hf/6-31G* Opt=(VTight,CalcFC) Freq SCF(Conver=8) Test
=> See the bug fixes on the R.E.D. web site
> Optimization output to be used by R.E.D.
>
> 1 2
> F 22.031 131.687 125.051
=> See the bug fixes on the R.E.D. web site
> F 19.837 133.121 124.065
> F 22.106 132.579 122.776
> S 19.888 131.269 124.910
> S 21.822 130.489 123.262
> S 21.887 133.677 124.533
> S 20.081 132.614 122.029
>
> But in both the cases the following problem encountered was that the
> convergence criterion is not met.
-1 See the bug fixes on the R.E.D. web site.
F should be Fe ? right ?
-2 For geometry optimization of iron complexes, replace
#P hf/6-31G* Opt=(VTight,CalcFC) Freq SCF(Conver=8) Test
by
#P b3lyp/6-31G* Opt Test
too see how goes the geometry optimization step...
Once converged, you might try to re-run the job using
b3lyp/6-31G* Opt=(Tight) Freq SCF(Conver=8) Test
regards, Francois
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Received on Sun Aug 31 2008 - 06:07:48 PDT
