AMBER Archive (2008)

Subject: Re: AMBER: Problem in calculation of resp charges using RED III

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Fri Aug 29 2008 - 02:50:42 CDT

Quoting moitrayee_at_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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