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

[Noel O'B. <bao...@gm...>]

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
>