`1ELECTRON`

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

$\begin{displaymath}H_{\lambda\sigma} = 0.5 \times (\beta_\lambda + \beta_\sigma) \times S_{\lambda\sigma}\end{displaymath}$

The matrix elements between orbitals φ_λand φ_σ on the same atom are calculated from the electron-nuclear attraction energy, and also from the U_λλ value if λ = σ.

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.