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The Journal of Chemical Physics
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SCF-LCAO-MO wave functions for the bifluoride ion

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Abstract

Several SCF-LCAO-MO wave functions for the ground state of HF 2- are reported. The best one has a total energy∼4 ev higher than the estimated Hartree-Fock energy for HF2-, and it is about 30 ev lower than the energy corresponding to an SCF-LCAO-MO wave function with minimal basis set. These wave functions give indications as to what, in the SCF-LCAO-MO framework, is the smallest basis set which would give a wave function with total energy very near the Hartree-Fock energy. The importance of inclusion of a 2pπ STO on the hydrogen atom is discussed.

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The Journal of Chemical Physics

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