Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …

We introduce a unitary coupled-cluster (UCC) ansatz termed k-UpCCGSD that is based on a
family of sparse generalized doubles operators, which provides an affordable and …

We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …

An extension of density functional theory to situations with significant nondynamical
correlation is presented. The method is based on the spin–flip (SF) approach which is …

A new approach to the bond-breaking problem is proposed. Both closed and open shell
singlet states are described within a single reference formalism as spin-flipping, eg, α→ β …

This paper is the first in a series of papers on the new approach to the many-electron
correlation problem, termed the method of moments of coupled-cluster equations (MMCC). A …

Abstract Q‐Chem 2.0 is a new release of an electronic structure program package, capable
of performing first principles calculations on the ground and excited states of molecules …

The spin-flip (SF) approach to multireference situations (eg, bond breaking, diradicals, and
triradicals) is described. Both closed-and open-shell low-spin states are described within a …

A new formulation of the configuration interaction (CI) method is presented. It is based on the
recently introduced spin-flip (SF) approach. SF-CI target states are described as spin …