Combined Use of the Cusp Condition and the One-Electron Density Condition in the Construction of Correlated Wave Functions of Atoms and Molecules

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  • Combined Use of the Cusp Condition and

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It is known that the exact wave function of an atom or a molecule should have a cusp at γ_<jk>=0. On the other hand, it is known that the one-electron density associated with the Hartree-Fock wave function is, in general, close to the true density. In the present paper, it is suggested that the above two points should be taken into account in constructing an approximate wave function of an atom or a molecule.

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