The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we
develop a perturbative spin–orbit coupling method within the linear response time …

The Dirac-Coulomb-Breit (DCB) operator is widely recognized for its ability to accurately
capture relativistic effects and spin-physics in molecular calculations. However, due to its …

The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …

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 photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …

Variational treatment of the Dirac–Coulomb–Gaunt or Dirac–Coulomb–Breit two-electron
interaction at the Dirac–Hartree–Fock level is the starting point of high-accuracy four …

The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the
most accurate description of electron–electron interaction before going to a genuine …

In this study, we present an efficient integral decomposition approach called the restricted-
kinetic-balance resolution-of-the-identity (RKB-RI) algorithm, which utilizes a tunable RI …

Libcint is a library designed for the evaluation of analytical integrals for Gaussian type
orbitals. It prioritizes simplicity, ease of use, and efficiency for the development of quantum …