The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …

Exact two-component (X2C) relativistic nuclear hyperfine magnetic field operators were
incorporated in X2C ab initio wavefunction calculations at the multireference restricted active …

Hyperfine couplings (HFCs) of open-shell transition-metal centers are known to often
depend crucially on core–shell spin polarization (CSSP). The latter is typically …

We present a novel framework for spin-adapted coupled cluster theory. The approach
exploits the entanglement of an open-shell molecule with electrons in a non-interacting bath …

ABSTRACT A new implementation of the internally contracted multireference coupled-
cluster with singles and doubles (icMRCCSD) method is presented. The new code employs …

We present an accurate method for calculating hyperfine coupling constants (HFCCs) based
on the complete active space second-order perturbation theory (CASPT2) with full internal …

Exact two-component (X2C) coupled-cluster calculations of electronic g-factors for heavy-
atom-containing small molecules pertinent to search of new physics beyond the standard …

We present the development of a perturbative triples correction scheme for the previously
reported unitary group based spin-adapted combinatoric open-shell coupled-cluster (CC) …

Internally contracted multireference coupled-cluster (icMRCC) theory is extended to the
computation of first-order properties (expectation values). We use the previously defined …

In this paper, we report on a correctly scaling novel coupled cluster singles and doubles
(CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster …