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- W1981933202 abstract "The possible use of a half-projected Hartree-Fock (HPHF) wave function correlating a single pair of electrons, being defined as a linear combination of two unrestricted Slater determinants which are identical except that all the α and β spin functions are interchanged, is investigated in relation to the computation of the potential energy surfaces involving singlet biradical or biradical-like species. The results of calculations, whithin the framework of the MINDO/3 semiempirical Hamiltonian, for a number of prototypical biradical molecules indicate that, in general, the HPHF model provides a geometrical and energetical description that is equivalent to that obtained from a conventional two-configuration self-consistent-field wave function" @default.
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- W1981933202 date "1990-06-01" @default.
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- W1981933202 title "The half-projected Hartree-Fock model for computing thermally ?forbidden? pericyclic reactions and biradical processes. I. Formulation and results for some singlet biradical species" @default.
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- W1981933202 doi "https://doi.org/10.1002/qua.560370602" @default.
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