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- W1997030986 abstract "Amended unrestricted Hartree-Fock (UHF) equations which determine an optimum set of molecular orbitals (MOs) for high-spin open-shell molecules have been obtained. The Slater determinant built from the MOs is an eigenfunction of S 2 and corresponds to a minimum of energy which is equivalent to that obtained by the Roothaan method. Such a set satisfies the correct variational conditions unlike other spin-restricted UHF methods. An open-shell calculation based on the MOs has a computational cost similar to closed-shell calculations. © 1997 Elsevier Science B.V." @default.
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- W1997030986 date "1997-07-01" @default.
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- W1997030986 title "Asymptotic method of building restricted open-shell wavefunctions satisfying the generalized Brillouin's theorem" @default.
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- W1997030986 doi "https://doi.org/10.1016/s0009-2614(97)00603-9" @default.
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