1ELECTRON (O)

The final one-electron matrix is printed out. This matrix is composed of atomic orbitals; the array element between orbitals $i$ and $j$ on different atoms is given by:

$$H(i,j) = 0.5 \times (\beta_i + \beta_j) \times {\rm overlap}(i,j)$$

The matrix elements between orbitals i and j on the same atom are calculated from the electron-nuclear attraction energy, and also from the $U(i)$ value if $i=j$.

The one-electron matrix is unaffected by (a) the charge and (b) the electron density. It is only a function of the geometry. Abbreviation: 1ELEC.