Re: [cclib-devel] pseudopotentials

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

There's no immediately obvious name that's quite short but still makes
sense. I considered valelectrons (i.e. valence electrons) but that is
probably just confusing as they are not just the valence electrons.
Coreelectrons seems better than pseudopotential in terms of simplicity and
less confusion. As well as this, we may, at a future date, actually extract
the form of the pseudopotential from the file for calculating the electron
density and it would be nice to keep the pseudopotentials attribute free for
that great day.

Can you suggest an example case that we could probably run for all programs
that would contain one or two heavy atoms with pseudopotentials plus one/two
light atoms? What's a very commonly available pseudopotential?

On 10/10/06, Adam Tenderholt <a-t...@st...> wrote:
>
> Right now, psuedopotential information isn't parsed by cclib. I can
> see this info being useful if things like mulliken charges were to be
> accurately implemented because we can't rely simply on the atomic
> number to get the number of electrons---if I'm not mistaken, there
> are no all-electron basis functions for second- and third- row
> transition metals in Gaussian.
>
> I propose we add an attribute, say coreelectrons or pseudopotentials,
> which is a list that contains the number of electrons in the frozen
> core which uses the same ordering as atomnos.
>
> Comments? Suggestions?
>
> Adam
>
>
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