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

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

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