The highest accessible formal oxidation states of the d-block elements are scrutinized, both
with respect to the available experimental evidence and quantum-chemical predictions. The …

The coupled cluster method restricted to single and double excitations (CCSD) is
considered for the case of a spin restricted Hartree–Fock open shell reference determinant …

Since its introduction into quantum chemistry in the late 1960s by Cizek and Paldusf “3
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …

The application of the coupled cluster method restricted to single and double excitations
(CCSD) to a non-Hartree-Fock determinantal reference wavefunction is examined, with …

The C2H5•+ O2 reaction, central to ethane oxidation and thus of fundamental importance to
hydrocarbon combustion chemistry, has been examined in detail via highly sophisticated …

Coupled cluster and configuration interaction diagnostics have been examined in order to
assess the reliability of single reference quantum methods for a series of 3d transition metal …

The heat of formation of NCO has been determined rigorously by state‐of‐the‐art ab initio
electronic structure methods, including Mo/ller–Plesset perturbation theory from second …

Abstract I. Introduction A. Historical Outline B. Scope of the Review II. Methodology A. Basic
Notation: Second vs. First Quantization B. Many-Body Perturbation Theory (MBPT): Origins …

The spin–orbital singles and doubles coupled cluster CCSD equations1–4 can be used in
relativistic electronic structure methods that use 2-or 4-component spinors as 1-particle …

It is shown that the coupled-cluster T1 operator used in a previous study to define the open-
shell D1 diagnostic is ill defined, and leads to an arbitrary definition of the open-shell D1 …