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

The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

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 …

As non-renewable resources, precious metals (PMs) are increasing in demand and
consumption year by year, which has turned more and more attention to the recovery of …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

Exploring the pathways for photocatalytic dissolution of precious metals (PMs) is crucial for
optimizing recovery. In this work, we systematically investigated the selectivity and solvation …

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

A short review is presented on one of the most successful theories for electronic structure
calculations, the pseudopotential approximation, originally introduced by Hans GA …

The performance of several families of basis sets for correlated wave function calculations
on molecules is studied. The widely used correlation-consistent basis set family cc-pVXZ (n …