Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

Quantum computing has rapidly advanced in recent years due to substantial development in
both hardware and algorithms. These advances are carrying quantum computers closer to …

We develop an extension of the variational quantum eigensolver (VQE) algorithm—
multistate contracted VQE (MC-VQE)—that allows for the efficient computation of the …

We introduce a new selected configuration interaction plus perturbation theory algorithm that
is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes,
Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a …