Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations
✍ Scribed by Giacomo Fonte
- Publisher
- Springer
- Year
- 1981
- Tongue
- English
- Weight
- 848 KB
- Volume
- 59
- Category
- Article
- ISSN
- 1432-2234
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## Abstract Even after completing a multiconfiguration self‐consistent‐field (MCSCF) calculation, one must often include additional configuration interaction (CI) to obtain quantitative or semiquantitative results. There is some question of whether the prior MCSCF calculation is worthwhile, if addi
Different self-consistent field SCF iteration schemes for open-shell systems are discussed. After a brief summary of the well-known level shifting and Ž . damping procedure, we describe the quadratically convergent SCF QCSCF approach based on the gradient and the Hessian matrix in a space of orbital