This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

The deployment of many-body quantum chemistry methods onto massively parallel high-
performance computing (HPC) platforms is reviewed. The particular focus is on highly …

A completely integral-direct, disk I/O, and network traffic economic coupled-cluster singles,
doubles, and perturbative triples [CCSD (T)] implementation has been developed relying on …

We explore the framework of a real-time coupled cluster method with a focus on improving
its computational efficiency. Propagation of the wave function via the time-dependent …

We present a study on basis set effects in correlated calculations of core-level states. While it
is well recognised that the core-level states require using more extensive basis sets than …

The abundant demand for deep learning compute resources has created a renaissance in
low-precision hardware. Going forward, it will be essential for simulation software to run on …

We propose a compression of the opposite-spin coupled cluster doubles amplitudes of the
form τ ijab≡ U ia VTVWU jb W⁠, where U ia V are the n V-highest magnitude eigenvectors …

The accurate evaluation of electron correlations is highly necessary for the proper
descriptions of the electronic structures in strongly correlated molecules, ranging from bond …

XUV photoelectron spectroscopy (XPS) is a powerful method for investigating the electronic
structures of molecules. However, the correct interpretation of results in the condensed …

Natural orbitals are often used to achieve a more compact representation of correlated wave-
functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the …