Re: [AMBER] what is DFTB and SCC-DFTB

From: Thakur, Abhishek <axt651.miami.edu>
Date: Tue, 20 Sep 2016 19:29:18 +0000

Hi Marc,

Thank you so much.

________________________________
From: Marc van der Kamp <marcvanderkamp.gmail.com>
Sent: Tuesday, September 20, 2016 7:41:08 AM
To: AMBER Mailing List
Subject: Re: [AMBER] what is DFTB and SCC-DFTB

Hi,

For Amber (sander / sqm), SCC-DFTB = DFTB. Note that the Elstner group
(where SCC-DFTB is developed) and others are now usually referring to
SCC-DFTB by DFTB2 (2nd order), as they also have DFTB3.
But only DFTB2 is implemented in sander/sqm currently, and is called
SCC-DFTB or DFTB.

Hope that clears things up.
Marc

On 20 September 2016 at 15:55, Thakur, Abhishek <axt651.miami.edu> wrote:

> Hi
>
> WHile running QM/MM calculation if in qm_theory I put 'SCC-DFTB' or 'DFTB'
> is that both different method?
>
> I ac understand 'SCC-DFTB' is self-consistent charge extension of DFTB
> and 'DFTB' Density-functional tight-binding.
>
>
> Can anyone make me clear that does writing any one of the above will treat
> differently?
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Received on Tue Sep 20 2016 - 13:00:03 PDT