Journal ArticleDOI
Many‐body perturbation theory applied to electron pair correlation energies. I. Closed‐shell first‐row diatomic hydrides
TLDR
In this paper, a diagrammatic many-body perturbation theory is formulated through third order and applied to LiH, BH, and HF with various sizes of two-center Slater orbital basis sets.Abstract:
Diagrammatic many‐body perturbation theory is formulated through third order and applied to LiH, BH, and HF with various sizes of two‐center Slater orbital basis sets. The most extensive calculations use 46 orbitals to recover 94, 95, and 97% of the experimental correlation energy for the three molecules, respectively, when the perturbation expansion is carried through third order with pair restrictions and including selections of higher‐order diagrams via denominator shifts. A detailed analysis of the ’’pair’’ correlation energies relative to SCF occupied orbitals is given, including both inter‐ and intrapair contributions for the different spin cases.read more
Citations
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Journal ArticleDOI
Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem
Journal ArticleDOI
Theoretical models incorporating electron correlation
TL;DR: In this paper, the perturbation approach originally introduced by Moller and Plesset, terminated at finite order, is compared from the point of view of requirements for theoretical chemical models.
Journal ArticleDOI
Approximate fourth-order perturbation theory of the electron correlation energy
R. Krishnan,John A. Pople +1 more
TL;DR: In this article, an approximate fourth-order expression for the electron correlation energy in the Moller-Plesset perturbation scheme is proposed, which takes into account all the contributions to the fourthorder energy neglecting only those of the triple-substituted determinants.
Journal ArticleDOI
Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory
Journal ArticleDOI
The full CCSDT model for molecular electronic structure
Jozef Noga,Rodney J. Bartlett +1 more
TL;DR: In this article, the full coupled-cluster model (CCSDT) single, double, and triple excitation method defined by the wave function exp(T1+T2+T3)
References
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Journal ArticleDOI
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
TL;DR: In this article, the authors define a set of generalized density matrices for the Hermitean density matrix of order $k, which is further antisymmetric in each set of these indices.
Journal ArticleDOI
Derivation of the Brueckner Many-Body Theory
TL;DR: In this paper, an exact formal solution to the problem of a system of fermions in interaction is obtained in a form which avoids the problems of unlinked clusters in manybody theory.
Book
Propagators in quantum chemistry
TL;DR: In this article, the authors introduce the Pariser-Parr-Pople model and the double-time Green's functions. But they do not consider the effect of temperature dependent perturbation.
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