The bond nature in beryllium dimer has been theoretically investigated using high-level ab
initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi …

We give an account of some recent advances in the development of ab initio methods for the
calculation of molecular response properties, involving electric, magnetic, and geometric …

Foundations and structure of the building blocks of GEMS, the ab initio molecular simulator
designed for implementation on the EGEE computing Grid, are analyzed. The impact of the …

We propose a unified procedure for evaluating a variety of one-electron integrals and their
(arbitrary-order) geometric derivatives by using a generalized one-electron operator, which …

Thanks to the advances in grid technologies, we are able to propose here an evolution of
our molecular simulator that, when moving to larger systems, instead of reducing the …

Within the activities of the D37 COST Action, we have further developed the quantum
dynamics framework of the grid empowered molecular simulator (GEMS) implemented on …

The behavior of the Position–Spread Tensor (Λ) in a series of light diatomic molecules
(either neutral or negative ions) is investigated at a Full Configuration Interaction level. This …

The precursor of the metal-insulator transition is studied at ab initio level in linear chains of
equally spaced lithium atoms. In particular, full configuration interaction calculations (up to …

We present a full configuration interaction study of Be N (N= 2, 3, 4, 5) linear chains. A
comparative study of the basis-set effect on the reproduction of the energy profile has been …

The MolSSI Driver Interface (MDI) Project is an effort to simplify and standardize the process
of enabling tight interoperability between independently developed code bases and is …