Re: [cclib-users] Any Gaussian users familiar with PBC?

[Manuel M. F. <man...@gm...>]

Hi Noel,

I have experience with PBC calculations but not with gaussian but with
crystal that has a similar methodology (LCAO+PBCs). what has the user
exactly asked you to output? just the orbitals?

regards

Manuel



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On Fri, Oct 14, 2011 at 3:18 PM, Noel O'Boyle <bao...@gm...> wrote:
> Well, I haven't had any help from anyone, so I'm not sure that I'm
> going to be adding anything. If I were, then yes, I would plan to
> create an additional attribute or two.
>
> - Noel
>
> On 14 October 2011 15:10, Karol M. Langner <kar...@gm...> wrote:
>> Hi Noel,
>>
>>  I don't know enough about PBC calculations to help you here, but are
>> similar outputs available for the other programs we support? Do you plan
>> on creating some attribute for this?
>>
>> Best,
>> Karol
>>
>> On Oct 12 2011, Noel O'Boyle wrote:
>>> Hey there,
>>>
>>> A GaussSum user was asking me about extracting the orbitals at
>>> k-points in PBC calculations. Any of you familiar with these types of
>>> calculations? I'd like to add support but I am a bit confused by the
>>> data in the output file and need some advice.
>>>
>>> For example, there are several k-points, each with different
>>> associated orbitals. However the pop analysis just writes out the
>>> orbitals for the 0 0 0 k-point. Should GaussSum just plot these
>>> orbitals, or should it try to plot all of the k-point orbitals?
>>>
>>> - Noel
>>
>> --
>> written by Karol M. Langner
>> Fri Oct 14 16:09:15 CEST 2011
>>
>
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