- #1

- 1

- 0

Is there anyone who can help me?

I was bothered by the negative occupation in atomic orbital like 5p here.

I don't understand what it means. By the way, 6.00 here is the total number of charges.

# 5s 5s 5py 5pz 5px 5py 5pz 5px 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy 4dyz 4dz2 4dxz 4dx2-y2

------------------------------------------------------------------------

6.000 0.206 0.751 -0.784 -0.784 -0.784 0.788 0.788 0.788 0.981 0.981 1.011 0.981 1.011 0.087 0.087 -0.098 0.087 -0.098

Thank you!

I was bothered by the negative occupation in atomic orbital like 5p here.

I don't understand what it means. By the way, 6.00 here is the total number of charges.

# 5s 5s 5py 5pz 5px 5py 5pz 5px 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy 4dyz 4dz2 4dxz 4dx2-y2

------------------------------------------------------------------------

6.000 0.206 0.751 -0.784 -0.784 -0.784 0.788 0.788 0.788 0.981 0.981 1.011 0.981 1.011 0.087 0.087 -0.098 0.087 -0.098

Thank you!

Last edited: