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Polarization propagator Mpller-Plesset

Approximate polarization propagator methods are thus obtained by truncating the set of operators and by using an approximate reference state Mpller-Plesset... [Pg.210]

However, other attempts have been made to improve on the treatment of electron correlation in SOPPA. Three SOPPA-like methods have thus been presented. All are based on the fact that a coupled cluster wavefunction gives a better description than the Mpller-Plesset first- and second-order wavefunctions, Eqs. (9.66) and (9.70). In the second-order polarization propagator with coupled cluster singles and doubles amplitudes-SOPPA(CCSD)-method (Sauer, 1997), the reference state in Eqs. (3.160) to (3.163) is approximated by a linearized CCSD wavefunction... [Pg.222]

The formulation of approximate response theory based on an exponential parame-trization of the time-dependent wave function, Eq. (11.36), and the Ehrenfest theorem, Eq. (11.40), can also be used to derive SOPPA and higher-order Mpller-Plesset perturbation theory polarization propagator approximations (Olsen et al., 2005). Contrary to the approach employed in Chapter 10, which is based on the superoperator formalism from Section 3.12 and that could not yet be extended to higher than linear response functions, the Ehrenfest-theorem-based approach can be used to derive expressions also for quadratic and higher-order response functions. In the following, it will briefly be shown how the SOPPA linear response equations, Eq. (10.29), can be derived with this approach. [Pg.235]

These are the analogous equations to the response equations for Mpller Plesset perturbation theory polarization propagators or MCSCF linear response functions in Eqs. (10.29) and (11.46). However, there are a few important differences. First, in... [Pg.239]


See other pages where Polarization propagator Mpller-Plesset is mentioned: [Pg.164]    [Pg.470]    [Pg.33]    [Pg.240]   
See also in sourсe #XX -- [ Pg.239 ]




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