Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

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 …

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 …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …

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

Electronic structure methods based on wave functions, or other many-electron quantities
(Greens function, reduced n-particle density matrices), are the most versatile tools in …

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 …

A new method is presented for treating the effects of quadruple excitations in coupled-cluster
theory. In the approach, quadruple excitation contributions are computed from a formula …