Atom

Hi,

Again, I highly suggest you e-mail the list, since I don’t always get to questions like this quickly.

Avogadro can certainly handle individual atoms, so I’m not entirely sure why Gaussian is giving you a problem. My guess is that you have not properly set the charge/spin for these atoms. For example, Cl has 7 valence electrons, so it is a doublet when charge neutral. Gd (which would require an appropriate basis set) would have 8 unpaired spins (4f7 5d1) as a neutral atom.

Hope that helps,
-Geoff

On Oct 28, 2012, at 3:14 AM, maryam golbabaee maryamgolbabaee@yahoo.com wrote:

Hello
I want to draw an atom in avogadro in order to imput it in gaussian09. For “O atom” or “Fe atom” i got the out put file from gaussian. But for instance for “Cl atom” or " Gd atom" or " Au atom" or “Ag atom” and … Gaussian can’t run. I want to know does avogadro calcuate or estimate any parametr for atoms? not a molecule.
best regards
Maryam