Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …

The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …

The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-
examined by means of MP2-F12 and CCSD (F12*)(T) methods. We deem our revised …

Double-hybrid density functional theory (DHDFT) offers a pathway to accuracy approaching
composite wavefunction approaches such as G4 theory. However, the Görling–Levy …

In the context of high-accuracy computational thermochemistry, the valence coupled cluster
with all singles and doubles (CCSD) correlation component of molecular atomization …

While the title question is a clear “yes” from purely theoretical arguments, the case is less
clear for practical calculations with finite (one-particle) basis sets. To shed further light on …

A new approach is proposed to reduce the basis set incompleteness error of the triple
excitation correction in explicitly correlated coupled-cluster singles and doubles with …

We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for
short), for explicitly correlated calculations. The sets included in this family were constructed …

Density fitting (DF), also known as the resolution of the identity (RI), is a widely used
technique in quantum chemical calculations with various types of atomic basis sets─ …

Basis set extrapolations are typically rationalized either from analytical arguments involving
the partial-wave or principal expansions of the correlation energy in helium-like systems or …