On behalf of the development team, I review the capabilities of the Brilliantly Advanced
General Electronic‐structure Library (BAGEL) program package in this article. BAGEL is a …

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 …

Electronic structure calculations of many‐electron systems should in principle treat
relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high …

ABSTRACT A new orbital optimization for the multiconfiguration self-consistent field method
is presented. This method combines a second-order (SO) algorithm for the optimization of …

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 …

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

Most nonrelativistic electron correlation methods can be adapted to account for relativistic
effects, as long as the relativistic molecular spinor integrals are available, from either a four …

The multiconfiguration nature of late-row (≥ 4th) elements and their molecular complexes,
combined with significant relativistic effects, present large challenges for the accurate …