Slater determinants optimization techniques

Derivative Techniques 240 10.4 Lagrangian Techniques 242 10.5 Coupled Perturbed Hartree-Fock 244 10.6 Electric Field Perturbation 247 10.7 Magnetic Field Perturbation 248 10.7.1 External Magnetic Field 248 13.1 Vibrational Normal Coordinates 312 13.2 Energy of a Slater Determinant 314 13.3 Energy of a Cl Wave Function 315 Reference 315 14 Optimization Techniques 316... 

The Multi-Configuration Self-Consistent Field method combines the ideas of orbital optimization through a SCF technique as in the Hartree-Fock method, and a multiconfiguration expansion of the electronic wavefunction as in the configuration interaction method. In other words, the electronic wavefunction is still expressed as a linear combination of Slater determinants but now both the coeffi-... 

The second approach relies on the expansion of the SC wave function in Slater determinants constructed from non-orthogonal orbitals. The density matrix is calculated from cofactors, constructed in situ using graphical indexing techniques. Calculations have been carried out with this strategy for up to 14 active electrons. It has also been extended recently to include simultaneous optimization of the inactive electrons. ... 

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