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

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

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