AMBER Archive (2008)

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

From: moitrayee_at_mbu.iisc.ernet.in
Date: Fri Aug 29 2008 - 06:41:21 CDT

Thanks for the reply. I have already used #P b3lyp/6-31G* Opt Test, the result
being the error termination on grounds of unfulfilled convergence.

Best Regards,
Moitrayee

> 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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