Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …

Analytical nuclear gradients for fully internally contracted complete active space second-
order perturbation theory (CASPT2) are reported. This implementation has been realized by …

p† q is a C++ accelerated Python library designed to generate equations for many-body
quantum chemistry methods and to realise proof-of-concept implementations of these …

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

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 …

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a
spin-adapted open-shell coupled-cluster theory, namely, the unitary group based …

In spin-adapted open-shell coupled cluster (CC) theory, the choice of spin-free spatial
substitution operators is generally not unique. Due to an increasing linear dependence of …

Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-
shell states of small molecules based on non-relativistic and spin-free exact two-component …