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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Wed Dec 7 13:07:52 CET 2016


Dear Nagaprasad,

Search for Hubbard and you will see the parameters you need.

HTH,
Sharma.

On Dec 7, 2016 03:18, "samala nagaprasad reddy" <snpreddy63 at gmail.com>
wrote:

> 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@
> mailman.zfn.uni-bremen.de> wrote:
>
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>> Today's Topics:
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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:
>>         <CAFTYbv-4ZcUzaRxb3X+qv1oxrvQZrn=2aa4+ep1uWq7RXYDbFw at mail.
>> gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> 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:
>>         <CAJkCsL=ieug5kJMvK--XzzBkKGO2pRqyk-LrVtEGgVdsbObEvg at mail.
>> gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> 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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