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 …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Transition metal chemistry is a challenging playground for quantum chemical methods
owing to the simultaneous presence of static and dynamic electron correlation effects in …

A new program, PHI, with the ability to calculate the magnetic properties of large spin
systems and complex orbitally degenerate systems, such as clusters of d‐block and f‐block …

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

This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …

To design molecular spin qubits and nanomagnets operating at high temperatures, there is
an urgent need to understand the relationship between vibrations and spin relaxation …

We present an exact two-component (X2C) ansatz for the EPR g tensor using gauge-
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …

In this work, a relativistic version of the state-averaged complete active space self-consistent
field method is developed (spin-orbit coupled state-averaged complete active space self …

We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …