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 …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

We propose large-core correlation-consistent cc pseudopotential basis sets for the heavy p-
block elements Ga–Kr and In–Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and …

This book provides an introduction to the essentials of relativistic effects in quantum
chemistry, and a reference work that collects all the major developments in this field. It is …

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …

The authors report the implementation of a simple one-step method for obtaining an infinite-
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …

An extensive introduction to spin-orbit coupling (SOC) is presented, starting from a
discussion of the phenomenological operators and general chemical importance of SOC to …

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron
Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double-to quadruple …