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- W1488182894 abstract "This chapter discusses the structure and construction of restricted Hartree-Fock wave functions. It also discusses second-order methods of optimization, based on an expansion of the Hartree-Fock energy in nonredundant orbital rotations, as well as density-based methods, required for the efficient application of Hartree-Fock theory to large molecular systems. The chapter analyses some important aspects of the Hartree-Fock model such as the size-extensivity of the energy, symmetry constraints and symmetry-broken solutions, and the interpretation of orbital energies in the canonical representation, and presents Koopmans' theorem. It describes a classical Roothaan-Hall formulation of Hartree-Fock theory. The chapter shows two methods for the optimization of Hartree-Fock wave functions such as self-consistent field (SCF) method and Newton's method and singlet and triplet instabilities in RHF theory." @default.
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- W1488182894 date "2000-08-11" @default.
- W1488182894 modified "2023-10-01" @default.
- W1488182894 title "Hartree‐Fock Theory" @default.
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- W1488182894 doi "https://doi.org/10.1002/9781119019572.ch10" @default.
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