Newton optimization for the multiconfiguration self consistent field method at the basis set limit: closed-shell two-electron systems
Abstract
Abstract The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of Slater determinants. Both the orbitals and the coefficients of this configuration interaction expansion are optimized according to the variational principle within the Lagrangian formalism, using a Newton optimization scheme. This reduces the MCSCF problem to solving a particular differential Newton system, which can be discretized with multiwavelets and solved iteratively.
Fields of Study & Subjects
Electron and X-Ray Spectroscopy Techniques
Surface and Thin Film Phenomena
Publication details
- Journal / source
- Journal of Mathematical Chemistry
- Publisher
- Springer Science and Business Media LLC
- Volume
- 64
- Issue
- 6
- Publication date
- 20 June 2026
- Language
- EN