Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction
نویسندگان
چکیده
منابع مشابه
A Proposal for a Modified Møller-Plesset Perturbation Theory
A modified version of the Møller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even in the limit of loosely bound particles. The study of molecules and larger systems is seriously co...
متن کاملProposal for a modified Møller-Plesset perturbation theory
Alejandro Cabo, Francisco Claro, Eduardo Menéndez-Proupin,* Norge Cruz-Hernández, and Javier Fernández-Sanz Grupo de Física Teórica, Instituto de Cibernética, Matematica y Física, Calle E, No. 309, Vedado, La Habana, Cuba Facultad de Física, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860 Santiago, Chile Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palm...
متن کاملExtended Møller-Plesset perturbation theory for dynamical and static correlations.
We present a novel method that appropriately handles both dynamical and static electron correlations in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable candidate for degenerate systems where static correlation is ubiquitous, it is known that most of dynamical correlation is neglected in EHF. In this work, we d...
متن کاملChapter 5 Exact size consistency of multi - reference Møller - Plesset perturbation theory Practice
The size consistency of multi-reference Møller-Plesset perturbation theory as a function of the structure of the zeroth-order Hamiltonian is studied. In calculations it is shown that the choice of projection operators to define the zeroth-order Hamiltonian is crucial. In essence whenever such a projection operator can be written as the sum of projection operators onto particular subspaces, cros...
متن کاملCorrelation Energy Estimators based on Møller-Plesset Perturbation Theory
Some methods for the convergence acceleration of the Møller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor that is optimized for the third order energy. In the fifth order case, the Feenberg series can be i...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4959794