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

From: <moitrayee.mbu.iisc.ernet.in>
Date: Fri, 29 Aug 2008 17:11:21 +0530 (IST)

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.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
>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
>
> --
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
>
>


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Sun Aug 31 2008 - 06:07:52 PDT
Custom Search