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- W1991451666 abstract "The Unrestricted Hartree Fock (UHF) method gives approximate lower energy states of N-electron Hamiltonians which are not eigenstates of S2 although the exact ones are. Starting from the Slater determinant (Sladet) of the UHF, we express the spatial part of each spin down orbital as a sum of the spatial part of a spin up orbital and a vector belonging to an orthogonal subspace. In this way, the initial UHF state is expressed as a sum of Sladets that have the spatial parts of the up and down orbitals either the same or mutually orthogonal. This expansion makes it possible to express the initial UHF state in terms of eigenstates of S2. It is shown that at least one of these states will give lower energy than UHF. We applied our method in the dissociation range of small molecules and found that it gives more accurate results than UHF. Details of the implementation of our approach and numerical results for LiH molecule are presented." @default.
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- W1991451666 date "2010-03-01" @default.
- W1991451666 modified "2023-09-24" @default.
- W1991451666 title "Dissociation energies for small molecules from symmetry projected Hartree Fock states" @default.
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- W1991451666 doi "https://doi.org/10.1088/1742-6596/213/1/012030" @default.
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