Computational chemistry is an indispensable tool for understanding molecules and
predicting chemical properties. However, traditional computational methods face significant …

Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

In this study we examine the accuracy of domain-based local pair natural orbital coupled
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …

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

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

In this work, a systematic infrastructure is described that formalizes concepts implicit in
previous work and greatly simplifies computer implementation of reduced-scaling electronic …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

Quantum computing is emerging as a new computational paradigm with the potential to
transform several research fields including quantum chemistry. However, current hardware …

An optimized implementation of the local natural orbital (LNO) coupled-cluster (CC) with
single-, double-, and perturbative triple excitations [LNO–CCSD (T)] method is presented …