This review considers noncovalent bonds between divalent chalcogen centers. In the first
part we present X-ray data taken from the solid state structures of dimethyl-and diphenyl …

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 …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …

We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe
(these basis sets are designated as the second-generation default or “def2” basis sets in the …

Gaussian basis sets of quadruple zeta valence quality for Rb–Rn are presented, as well as
bases of split valence and triple zeta valence quality for H–Rn. The latter were obtained by …

A series of correlation consistent basis sets have been developed for the post-d group 16–
18 elements in conjunction with small-core relativistic pseudopotentials of the energy …

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 …

Sequences of basis sets that systematically converge towards the complete basis set (CBS)
limit have been developed for the first-row transition metal elements Sc–Zn. Two families of …

An essential issue in developing semiconductor devices for photovoltaics and
thermoelectrics is to design materials with appropriate band gaps plus the proper …