[molpro-user] Lattice point of charges

Muammar El Khatib muammarelkhatib at gmail.com
Mon Oct 15 19:55:45 BST 2012


On Mon, Oct 01, 2012 at 10:27:17PM +0200, Thierry Leininger wrote:
> Salut Muammar
> pour moi si tu mets la charge à 0. 0. 0. on doit avoir exactement la même
> énergie que pour H.

On Sat, Oct 13, 2012 at 04:40:54PM +0200, Ricardo Mata wrote:
> Dear Muammar,
> In your second calculation, where you place your point charge at 1 Bohr (let's
> call this P1) and turn your hydrogen atom (let's call this P2) into a ghost,
> the basis functions are centered on P2. So, although the electron naturally
> stays at P1, the basis functions are insufficient to describe the electron
> orbital space. When you place the lattice charge close to your original atom,
> then the description improves (since now the electron is staying next to your
> charge and the functions are also located there). This is what should be
> expected.

Thank you very much both for your replies. I did some tests enhancing the basis
functions, and I confirmed the problem was the insufficiency of them in previous

Best regards,

Muammar El Khatib.
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