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 …

Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …

For ab initio calculations in quantum chemistry, materials science, biochemistry, and
nanoelectronics, the Kohn–Sham density functional theory is a widely used method to solve …

A computational technique for solving the MP2 equations for periodic systems using a local-
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …

An overview of wavefunction-based correlation methods generalised for the application to
solids is presented. Those methods based on a preceding Hartree–Fock treatment explicitly …

Rigorous methods for the post-HF (HF—Hartree–Fock) determination of correlation
corrections for crystalline solids are currently being developed following different strategies …

Cohesive energies, lattice constants, and bulk moduli have been calculated for the rare-gas
crystals Ne through Xe. The results are based on a many-body expansion of the interaction …

In this article we provide an overview of the most common ways of treating electron
correlation effects in 3D-periodic systems with some emphasize on wavefunction-based …

In this work we present a new partitioning scheme for the incremental approach in
combination with the efficient (F12*) approximation for explicitly correlated coupled cluster …

A fully automated implementation of the incremental scheme for CCSD energies has been
extended to treat MP2 and CCSD (T) energies. It is shown in applications on water clusters …