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 …

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 …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

A methodology for the rigorous nonperturbative derivation of magnetic pseudospin
Hamiltonians of mononuclear complexes and fragments based on ab initio calculations of …

Molecules comprising a large number of coupled paramagnetic centers are attracting much
interest because they may show properties which are intermediate between those of simple …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

The spin-orbit coupling SOC is the leading spin dependent relativistic correction to the Born-
Oppenheimer Hamiltonian. Although relativistic in origin and more prominent for heavy …

This work reports the evaluation of several theoretical approaches to the zero-field splitting
(ZFS) in transition metal complexes. The experimentally well-known complex [Mn (acac) 3] is …

The application of theoretical methods based on the density functional theory with hybrid
functionals provides good estimates of the exchange coupling constants for polynuclear …

The zero-field splitting (ZFS)(expressed in terms of the D tensor) is the leading spin-
Hamiltonian parameter for systems with a ground state spin S> 1∕ 2⁠. To first order in …