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Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
Evgueni Dinvay, Rasmus Vikhamar-Sandberg·June 15, 2025
physics.chem-phQuantum Physics
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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.