Norm M. Tubman

TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.

TL;DR: This work introduces a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of the recent efficient heat-bath sampling algorithm and shows that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis.

TL;DR: In this paper, the authors describe a deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr2 molecule, which can be performed in just a few cpu hours.

TL;DR: QMCPACK as mentioned in this paper is an open source quantum Monte Carlo package for ab initio electronic structure calculations that supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians.

TL;DR: This work describes a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr2 molecule, and demonstrates for systems like Cr2 that such calculations can be performed in just a few cpu hours, which makes it one of the most efficient and accurate methods that can attainchemical accuracy for strongly correlated systems.