Re: [cclib-users] orbital occupation numbers

[Karol L. <kar...@gm...>]

Axel,

Would you be wlling to help by providing logfiles for programs that you
would like parse this for?

Karol

On Fri, Oct 24, 2014 at 2:42 AM, Axel Schild <axe...@go...>
wrote:

> Hi Karol,
>
> thank you! I just compared to my test files and yes, those are the numbers
> that we want.
>
> I will follow the progress on the development version to see when we can
> use cclib for orbkit.
>
> Cheers
> Axel
>
> On Thu, Oct 23, 2014 at 6:38 PM, Karol Langner <kar...@gm...>
> wrote:
>
>> I created an issue for this:
>> https://github.com/cclib/cclib/issues/143
>>
>>
>> On Thu, Oct 23, 2014 at 12:31 PM, Karol Langner <kar...@gm...>
>> wrote:
>>
>>> Axel,
>>>
>>> The terminology seems to be a little tricky. To be specific, the NO
>>> coefficients that we currently parse (for Gaussian) are those that define
>>> the natural orbital as an eigenvector of the diagonalized density matrix.
>>>
>>> Here is an example of the output from out unit tests:
>>>
>>> https://github.com/cclib/cclib/blob/master/data/Gaussian/basicGaussian09/water_cis.log#L578
>>>
>>> The eigenvalues printed there, I think, are the occupoation numbers you
>>> need (the population in each orbital), although in that particular case
>>> some are negative (maybe because the basis set is so small?). Anyway, we
>>> don't parse them, but we could of course, if that will be useful for you.
>>>
>>> Cheers,
>>> Karol
>>>
>>> P.S. A new release of cclib (1.3) is coming out soon. Which version are
>>> you using? In any case, this will not make it into 1.3, so you will need to
>>> use the dev version from github.
>>>
>>>
>>> On Thu, Oct 23, 2014 at 12:07 PM, Axel Schild <
>>> axe...@go...> wrote:
>>>
>>>> Hi Karol,
>>>>
>>>> I suppose that NO coefficients and orbital occupation numbers are the
>>>> same, i.e. they should be the diagonals of the diagonalized density
>>>> matrix.For single-determinant methods they are 2 (or 1) and for
>>>> multi-determinant methods they have some value between 0 and 2 (or 1).
>>>>
>>>> At least I cannot think of any other meaning of "NO coefficients", but
>>>> I never heard that term so far.
>>>>
>>>> Thanks, I hope that this feature is available soon as it would be
>>>> pretty nice to use cclib!
>>>>
>>>> Cheers
>>>> Axel
>>>>
>>>> On Thu, Oct 23, 2014 at 2:18 PM, Karol Langner <kar...@gm...
>>>> > wrote:
>>>>
>>>>> Hi Axel,
>>>>>
>>>>> The attribute nocoeffs parses NO coefficients, and only for Gaussian
>>>>> at the moment, I believe. It could be easily extended to other programs,
>>>>> assuming our test logfiles contain the data.
>>>>>
>>>>> If I understand correctly, occupation numbers can be calculated from
>>>>> the NO coefficients. Is that correct?
>>>>>
>>>>> Cheers,
>>>>> Karol
>>>>>
>>>>>
>>>>> On Thu, Oct 23, 2014 at 3:40 AM, Axel Schild <
>>>>> axe...@go...> wrote:
>>>>>
>>>>>> Hi,
>>>>>>
>>>>>> I'm one of the developers of orbkit (
>>>>>> http://sourceforge.net/projects/orbkit). So far, we are using our
>>>>>> own Molden, GAMESS US, Gaussian log-file/fchk-file, and WFN-file parser,
>>>>>> but we thought about (also) using cclib to be able to read all the file
>>>>>> formats that you support.
>>>>>>
>>>>>> However, we need orbital occupation numbers (like those of MCSCF
>>>>>> orbitals or of natural orbitals).
>>>>>>
>>>>>> Is this the data that is stored in the variable <nocoeffs> in the
>>>>>> development version? If so, will it be available for any other than the
>>>>>> GAMESS and Gaussian parsers anytime soon? If not, is this feature planned
>>>>>> to be included?
>>>>>>
>>>>>> Cheers
>>>>>> Axel
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------------------------
>>>>>>
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>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>