Abstract
The state-selective single-configurational N-electron spin-coupled formalism of Fletcher et al is presented in a multiconfigurational form and applied to the ground state and singly excited S-1.3 states of Be. The method retains the key benefits of the original formulation, particularly in the way that the state is specified by N integers, whilst allowing for the inclusion of angular correlation.
| Original language | English |
|---|---|
| Pages (from-to) | 949-962 |
| Number of pages | 14 |
| Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Volume | 31 |
| Issue number | 5 |
| Publication status | Published - 14 Mar 1998 |
Keywords
- REPRESENTATIONS
- SPECTRA
- DOUBLE-EXCITATION
- EXCITED-STATES
- BERYLLIUM
- ENERGY
- HELIUM
- ELECTRONIC WAVE-FUNCTIONS
- ALGORITHM
- VALENCE-BOND CALCULATIONS