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Moller-Plesset perturbation theory derivatives, electronic energy

We state without further derivation that the electronic energy corrected to second order in Moller-Plesset perturbation theory, mp2 is... [Pg.244]

Using a single determinant to derive the Hartree-Fock wavefunction does not take into account the correlation between electrons of different spins. If the wavefunction is described by a linear combination of determinants, then configuration interaction is incorporated. Another method to model correlation energy involves Moller-Plesset perturbation theory. A more detailed description of this may be found in Ref. 41. [Pg.313]

A few quantum-chemical ab initio calculations dealt with the electronic structure and some molecular parameters of PH". Accordingly, the ground state, derived from that of the neutral molecule by adding a 2n (P3p7r) electron, is KL (4a)2 (5o) (2n), X rij [7]. The best theoretical value so far for the total molecular energy at the equilibrium internuclear distance, Et = -341.46363 Eh, was obtained from a recent G2 calculation by using a method that treats the electron correlation by Moller-Plesset perturbation theory (MP4) and quadratic configuration interaction (QCI) [8]. [Pg.46]


See other pages where Moller-Plesset perturbation theory derivatives, electronic energy is mentioned: [Pg.433]    [Pg.644]    [Pg.235]    [Pg.339]    [Pg.129]    [Pg.219]    [Pg.98]    [Pg.93]    [Pg.353]    [Pg.5]    [Pg.172]    [Pg.132]    [Pg.168]    [Pg.27]    [Pg.97]    [Pg.456]   
See also in sourсe #XX -- [ Pg.215 ]




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Derivative, energy

Derivatives Moller-Plesset perturbation theory

Derivatives electronic energy

Electron Moller-Plesset perturbation theory

Electronic energy Moller-Plesset perturbation theory

Electronic perturbation

Electronic perturbed

Moller

Moller-Plesset

Moller-Plesset perturbation theory energy

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