[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 13, Issue 5

[Axel Maeyens]

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

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>    1. Re: detailed.out file (Reinaldo Pis Diez)
>    2. Re: detailed.out file (Ben Hourahine)
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> ----------------------------------------------------------------------
>
> 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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>>     
>
>   


-- 


_______________________________

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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