Despite its widespread use in chemical discovery, approximate density functional theory
(DFT) is poorly suited to many targets, such as those containing open-shell, 3d transition …

Localized orbital coupled cluster theory has recently emerged as a nonempirical alternative
to DFT for large systems. Intuitively, one might expect such methods to perform less well for …

We present an analytical relationship between two natural orbital occupancy-based indices,
IND¯ and I NDmax, and two established electron correlation metrics: the leading term of a …

We develop a new family of electronic structure methods for capturing at the same time the
dynamic and nondynamic correlation effects. We combine the natural orbital functional …

Multireference (MR) diagnostics are common tools for identifying strongly correlated
electronic structure that makes single-reference (SR) methods (eg, density functional theory …

Accurate virtual high-throughput screening (VHTS) of transition metal complexes (TMCs)
remains challenging due to the possibility of high multireference (MR) character that …

As a new approach to efficiently describe correlation effects in the relativistic quantum world
we propose to consider reduced density matrix functional theory, where the key quantity is …

The leading terms in the large-R asymptotics of the functional of the one-electron reduced
density matrix for the ground-state energy of the H 2 molecule with the internuclear …

A proper treatment of electron correlation effects is indispensable for accurate simulation of
compounds. Various post-Hartree–Fock methods have been adopted to calculate …

We present an improved approach for generating a set of optimized frontier orbitals (HOMO
and LUMO) that minimizes the energy of one double configuration. We further benchmark …