A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …

During the last 20 years the end of the periodic table has been a subject of both
experimental and theoretical interest. Discovery of new elements and their long-lived …

This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density
functional for the prediction of lattice constants and band gaps using a set of 40 simple and …

The theoretical grounds of the modern relativistic methods for quantum chemical calculation
of spin–spin coupling constants in nuclear magnetic resonance spectra are considered …

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 …

We derive the most general parametrization of the unitary matrices in the Douglas–Kroll
(DK) transformation sequence for relativistic electronic structure calculations. It is applied for …

For a consistent quasi-relativistic electrons-only theory based on the first-quantized Dirac
Hamiltonian, it is desirable to eliminate the unphysical negative-energy states at energies …

Relativistic basis sets of quadruple-zeta quality have been optimized at the self-consistent
field (SCF) level with a Gaussian nuclear charge distribution for the 4p, 5p and 6p elements …

It is well known that the relativistic effect is important in the study of systems including heavy
atoms. The Dirac equation is solved instead of the nonrelativistic Schrödinger equation in …

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been
optimized in Dirac− Hartree− Fock calculations for the 4s, 5s, 6s, and 7s elements: K, Ca …