[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 6

[samala nagaprasad reddy]

Dear Sharma,
  Thanks for your reply, skf file having so many parameters, and I am
unable to understand which parameter correspond to which property. If you
don't mind could you please educate me?

Regards
Nagaprasad

On Tue, Dec 6, 2016 at 6:28 PM, <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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>    1. Third order full (samala nagaprasad reddy)
>    2. Re: Third order full (Sharma SRK Chaitanya Yamijala)
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> Message: 1
> Date: Tue, 6 Dec 2016 14:55:56 +0200
> From: samala nagaprasad reddy <snpreddy63 at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] Third order full
> Message-ID:
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> ep1uWq7RXYDbFw at mail.gmail.com>
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> Hi DFTB users,
>    I am trying some test calculations of water box with 32 water molecules.
> I have seen test input files and the HubbardDerivs are different in various
> input files for the same atom. I have gone through the publication (J.
> Chem. Theory Comput., 2011, 7, 931–948) and didn't get idea to choose the
> HubbardDerivs and DampXHExponent.
>
> I really appreciate if someone helps in this regard
> Thank you
> Nagaprasad
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> Message: 2
> Date: Tue, 6 Dec 2016 08:00:56 -0500
> From: Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com>
> To: "User list for DFTB+ related questions"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Third order full
> Message-ID:
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>
> Hi Reddy,
>
> Maybe you are seeing for different parameter sets. For a particular set,
> for example, 3ob, the parameters which you are looking for will be
> available in the corresponding skf file.
>
> HTH,
> Regards,
> Sharma.
>
> On Dec 6, 2016 07:56, "samala nagaprasad reddy" <snpreddy63 at gmail.com>
> wrote:
>
> Hi DFTB users,
>    I am trying some test calculations of water box with 32 water molecules.
> I have seen test input files and the HubbardDerivs are different in various
> input files for the same atom. I have gone through the publication (J.
> Chem. Theory Comput., 2011, 7, 931–948) and didn't get idea to choose the
> HubbardDerivs and DampXHExponent.
>
> I really appreciate if someone helps in this regard
> Thank you
> Nagaprasad
>
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