DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

Recent developments in molecular relativistic electronic-structure theory are reviewed, with
a particular emphasis on post-Hartree–Fock electron correlation methodology. The …

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

It is generally acknowledged that the inclusion of relativistic effects is crucial for the
theoretical description of heavy-element-containing molecules. Four-component Dirac …

Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming
an integrated part of mainstream chemistry. Yet, given the much-involved physics and …

It has recently been shown that the SOiCI approach [Zhang, N.; J. Phys.: Condens. Matter
2022, 34, 224007], in conjunction with the spin-separated exact two-component relativistic …

An extension of the exact two-component theory with atomic mean-field integrals (the
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …

As the relativistic corrections become stronger for late-row elements, the fully perturbative
treatment of spin–orbit coupling and dynamic correlation may become inadequate for …

In this work we develop a variational relativistic density matrix renormalization group
(DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using …

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 …