General theory

Let $\Phi^{\tiny HF}(\mbox{$\gamma_{}\, LS$ })$ be a Hartree-Fock configuration state, where $\gamma$ denotes the configuration and coupling scheme. With $\Phi^{\tiny HF}(\mbox{$\gamma_{}\, LS$ })$ are associated the m Hartree-Fock radial functions $P^{\tiny HF}(n_1l_1;r), P^{\tiny HF}(n_2l_2;r), \ldots,P^{\tiny HF}(n_ml_m;r)$. These radial functions define the ``occupied'' orbitals. To this set may be added ``virtual'' orbitals that maintain the necessary orthonormality conditions.

First let us consider the case where one of the radial functions (nl) is replaced by a virtual orbital, ($n^\prime l$

2001-01-09