Journal ArticleDOI
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
TLDR
Manybody perturbation theory (MBPT) and coupled-cluster methcoder (CCM) were defined in this paper as a subset of the N-body problem.Abstract:
Ten years ago in the Annual Review of Physical Chemistry. there was a review article entitled "Many-Body Theories of the Electronic Structure of Atoms and Molecules," by Karl Freed ( 1 ) . In that article many-body methods were defined to be those techniques which derive their impetus from theories of the N-body problem for which N --+ 00. For the purposes of this review, we further specify these methods as many-body perturba tion theory (MBPT) (2-5) and the closely related coupled-cluster meth ods (CCM) (6-9) . In the ten years since that review appeared, probably no area in theo retical chemistry has undergone more development than has the theory, methodology, and applications of such ab initio many-body methods forread more
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Journal ArticleDOI
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
Journal ArticleDOI
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
Journal ArticleDOI
Second-order perturbation theory with a complete active space self-consistent field reference function.
TL;DR: In this paper, the Fock-type one-electron operator was extended by allowing the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks.
Journal ArticleDOI
A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms
TL;DR: In this paper, an open-shell complete basis set (CBS) model chemistry, based on the unrestricted Hartree-Fock (UHF) zero-order wave function, is defined to include corrections for basis set truncation errors.