We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ansätze
which are used to variationally solve the electronic structure problem on quantum …

P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

The algebraic diagrammatic construction (ADC) scheme for the polarization propagator
provides a series of ab initio methods for the calculation of excited states based on …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …

A comprehensive overview of the equation of motion coupled‐cluster (EOM‐CC) method
and its application to molecular systems is presented. By exploiting the biorthogonal nature …

Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …