In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …

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 …

A family of segmented all-electron relativistically contracted (SARC) basis sets for the
elements Hf− Hg is constructed for use in conjunction with the Douglas− Kroll− Hess (DKH) …

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 conductor-like screening model (COSMO) was used to investigate the solvent influence
on electronic g-values of organic radicals. The previously studied diphenyl nitric oxide and …

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 …

A unitary transformation allows to separate (block-diagonalize) the Dirac Hamiltonian into
two parts one part: solely describes electrons, while the other gives rise to negative-energy …

Relativistic effects on molecular properties and energies are ubiquitous in chemistry. Their
consideration in quantum chemical calculations requires Dirac's theory of the electron …

We report the implementation of analytic energy gradients for the evaluation of first-order
electrical properties and nuclear forces within the framework of the spin-free (SF) exact two …