[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 13, Issue 5
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Sat Jan 24 13:37:28 CET 2009
Hello Axel,
the extra 'shell' column is present for future compatibility. If
Slater-Koster files
containing a non-minimal basis such as s* polarization functions were to be,
then the populations for different basis functions with the same angular
momentum
has to be distinguished in some way.
Regards
Ben
Axel Maeyens wrote:
> Thanks!
>
> The things you tell me are quite what I suspected as well, but still
> I'm a bit puzzled about the meaning of the second column "Sh."? Does
> it have any physical meaning, or is it just an index numbering the
> different l-shells used in the calculation?
> l-shell populations (spin: 1)
> Atom Sh. l Population
> 1 1 0 0.42500958
> 1 2 1 0.38148676
> 1 3 2 8.46182894
> 2 1 0 1.36582089
> 3 1 0 1.36585382
>
> Thanks in advance,
> Axel
>
> dftb-plus-user-request at dftb-plus.info schreef:
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>> Today's Topics:
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>> 1. Re: detailed.out file (Reinaldo Pis Diez)
>> 2. Re: detailed.out file (Ben Hourahine)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Fri, 23 Jan 2009 09:18:59 -0300
>> From: Reinaldo Pis Diez <reinaldo.pisdiez at gmail.com>
>> Subject: Re: [DFTB-Plus-User] detailed.out file
>> To: User list for DFTB+ related questions
>> <dftb-plus-user at dftb-plus.info>
>> Message-ID: <4979B5B3.8030006 at gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> Hi Axel,
>>
>> The nickel atom is described by a valence set 3d^8 (or 9) 4s^2 (or 1)
>> plus an empty 4p subshell. This is the usual "minimal basis" for
>> transition metals in semiempirical methods. Thus, you have a "final"
>> nickel atom with a 3d^(8.46) 4s^(0.43) 4p^(0.38) electronic configuration.
>> Hope this helps.
>> Regards,
>>
>> Reinaldo
>>
>> Axel Maeyens escribi?:
>>
>>> Dear users,
>>>
>>> I have problems interpreting following section of the detailed.out file
>>> for NiH2 (atom1=Ni, atoms2/3=H).
>>>
>>> l-shell populations (spin: 1)
>>> Atom Sh. l Population
>>> 1 1 0 0.42500958
>>> 1 2 1 0.38148676
>>> 1 3 2 8.46182894
>>> 2 1 0 1.36582089
>>> 3 1 0 1.36585382
>>>
>>> There are indeed 12 valence electrons in the system (10 from Ni, 2x1
>>> from H), but this output suggests that some of these are in the 1st and
>>> 2nd shell for nickel!? Probably I'm interpreting the 2nd and 3th column.
>>> wrongfully. Thanks in advance.
>>>
>>> Best wishes,
>>> Axel Maeyens
>>>
>>>
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Fri, 23 Jan 2009 11:48:31 +0000
>> From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
>> Subject: Re: [DFTB-Plus-User] detailed.out file
>> To: User list for DFTB+ related questions
>> <dftb-plus-user at dftb-plus.info>
>> Message-ID: <4979AE8F.7050501 at strath.ac.uk>
>> Content-Type: text/plain; charset=iso-8859-1
>>
>> Hi,
>>
>> to add to this discussion, I made a quick attempt at repeating the
>> calculation, and probably ended up with a slightly different geometry
>> which looks like (using the trans-0-1 Ni and the mio-0-1 H and very
>> tight convergence criteria for the SCC (E-10) and conjugate gradient (E-8)):
>>
>> 1 1 0.00000000 -1.87805328 0.00000000
>> 2 2 0.00000000 -0.00583637 1.96150322
>> 3 2 0.00000000 -0.00583637 -1.96150322
>>
>> this has a population which looks like
>>
>> Atom Sh. l Population
>> 1 1 0 0.83348169
>> 1 2 1 0.00959742
>> 1 3 2 8.81175249
>> 2 1 0 1.17258420
>> 3 1 0 1.17258420
>>
>> So looking very much like the 3d^9 4s^1 configuration with a small
>> charge transfer to the H ligands from the 4s shell.
>>
>> Regards
>>
>> Ben
>>
>> Reinaldo Pis Diez wrote:
>>
>>> Hi Axel,
>>>
>>> The nickel atom is described by a valence set 3d^8 (or 9) 4s^2 (or 1)
>>> plus an empty 4p subshell. This is the usual "minimal basis" for
>>> transition metals in semiempirical methods. Thus, you have a "final"
>>> nickel atom with a 3d^(8.46) 4s^(0.43) 4p^(0.38) electronic configuration.
>>> Hope this helps.
>>> Regards,
>>>
>>> Reinaldo
>>>
>>> Axel Maeyens escribi?:
>>>
>>>> Dear users,
>>>>
>>>> I have problems interpreting following section of the detailed.out file
>>>> for NiH2 (atom1=Ni, atoms2/3=H).
>>>>
>>>> l-shell populations (spin: 1)
>>>> Atom Sh. l Population
>>>> 1 1 0 0.42500958
>>>> 1 2 1 0.38148676
>>>> 1 3 2 8.46182894
>>>> 2 1 0 1.36582089
>>>> 3 1 0 1.36585382
>>>>
>>>> There are indeed 12 valence electrons in the system (10 from Ni, 2x1
>>>> from H), but this output suggests that some of these are in the 1st and
>>>> 2nd shell for nickel!? Probably I'm interpreting the 2nd and 3th column.
>>>> wrongfully. Thanks in advance.
>>>>
>>>> Best wishes,
>>>> Axel Maeyens
>>>>
>>>>
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>>> DFTB-Plus-User at dftb-plus.info
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>>>
>>
>>
>
>
> --
>
>
> _______________________________
>
> AXEL MAEYENS
>
> PLASMANT Research Group
> Department of Chemistry,
> University of Antwerp
> Universiteitsplein 1,
> 2610 Antwerp, Belgium
>
> office: B2.32
> phone: +32-(0)3-820.23.82
> fax: +32-(0)3-820.23.76
> mail: axel.maeyens at ua.ac.be
> _______________________________
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