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- W2158541881 abstract "The possible uses of the half-projected Hartree–Fock (HPHF) scheme for computing potential-energy surfaces for both singlet and triplet states are investigated. For that purpose, a new procedure based on the simultaneous solution of two eigenvalue equations is presented for calculating the HPHF function. Applications are given in the cases of the singlet ground state and lowest triplet state of the lithium molecule. In both cases, the HPHF scheme is found to yield the correct general shape of the curves. The features of these curves are discussed. Finally, it is concluded that the HPHF model seems to be useful as a tool for determining potential-energy surfaces, especially in the cases of large molecules where more sophisticated methods are unmanageable." @default.
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- W2158541881 date "1978-11-01" @default.
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- W2158541881 title "Half-projected Hartree-Fock model for computing potential-energy surfaces" @default.
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- W2158541881 doi "https://doi.org/10.1002/qua.560140511" @default.
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