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Hartree-Fock theory multiple solutions

One of the original approximate methods is the wavefunction-theory-based Hartree-Fock (HF) method [40]. The HF method is a single determinant method that does not include any correlation interactions between the electrons, and as such has limited accuracy [41, 42]. Higher level wavefunction-based methods such as coupled cluster [43 5], configuration interaction [40,46,47], and complete active space [48-50] methods include multiple determinants to incorporate some of the electron-electron correlation. Methods based on perturbation theory, such as second order Mpller-Plesset perturbation theory [51], go beyond the HF method by perturbatively adding electron correlation. These correlated wavefunction-based methods have well-defined ways in which they approach the exact solution to the Schrodinger equation and thus have the potential to be extremely accurate, but this accuracy comes at a price [52]. [Pg.108]


See other pages where Hartree-Fock theory multiple solutions is mentioned: [Pg.182]    [Pg.363]    [Pg.504]    [Pg.91]    [Pg.808]    [Pg.256]    [Pg.122]    [Pg.107]    [Pg.486]    [Pg.64]   
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