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 …

Magnetic molecular spectroscopic properties, like NMR J-coupling and magnetic shielding
σ, have been studied by non-relativistic quantum methods since their discovery. When they …

Computational 199Hg NMR - Rusakova - 2022 - Magnetic Resonance in Chemistry - Wiley
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As a prelude to a series of presentations dealing with the treatment of electron correlation
and special relativity, we present the theoretical background and the implementation of a …

The field of relativistic electronic structure theory is generally not part of theoretical chemistry
education, and is therefore not covered in most quantum chemistry textbooks. This is due to …

A formalism for relativistic four‐component multiconfigurational self‐consistent‐field
calculations on molecules is presented. The formalism parallels a direct second‐order …

Relativistic effects are of major importance for understanding the properties of heavier atoms
and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the …

A new direct relativistic four-component Kramers-restricted multiconfiguration self-consistent-
field (KR-MCSCF) code for molecules has been implemented. The program is based upon …

We present an implementation of the relativistic quantum-chemical density matrix
renormalization group (DMRG) approach based on a matrix-product formalism. Our …

We present the first full-potential method that solves the fully relativistic four-component
Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom …