There are now a wide variety of packages for electronic structure calculations, each of which
differs in the algorithms implemented and the output format. Many computational chemistry …

ABSTRACT TREXIO is an open-source file format and library developed for the storage and
manipulation of data produced by quantum chemistry calculations. It is designed with the …

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 …

While CCSD (T) is often considered the “gold standard” of computational chemistry, the
scaling of its computational cost as N7 limits its applicability for large and complex molecular …

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 …

Quantum-chemical subsystem and embedding methods require complex workflows that may
involve multiple quantum-chemical program packages. Moreover, such workflows require …

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 …

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 …