In this review, a self-contained (although brief) introduction to electronic structure
calculations for single molecule magnet (SMM) properties is provided in conjunction with …

It is common knowledge that relativistic effects are important in the chemistry of heavy
elements. As a result, polyatomic systems that contain heavy elements are involved in a …

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 …

Full article: 2018 Table of static dipole polarizabilities of the neutral elements in the periodic
table* Skip to Main Content Taylor and Francis Online homepage Taylor and Francis Online …

Atomic and cationic radii have been calculated for the first 96 elements, together with
selected anionic radii. The metric adopted is the average distance from the nucleus where …

A new versatile code based on Python scripts was developed to calculate spin–orbit
coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is …

Atomic radii are not precisely defined but are nevertheless widely used parameters in
modeling and understanding molecular structure and interactions. The van der Waals radii …

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …

Vibronic coupling, the interaction between molecular vibrations and electronic states, is a
fundamental effect that profoundly affects chemical processes. In the case of molecular …

A new shifted zeroth-order Hamiltonian is presented, which will be used in second-order
multiconfigurational perturbation theory (CASPT2). The new approximation corrects for the …