Laboratoire de Chimie et Physique Quantiques

Non-empirical pseudopotentials for molecular calculations

Improved three-parameter atomic pseudopotentials are theoretically determined from lithium to krypton. In view of further molecular calculations, accurate expressions are given ...

Gaussian basis sets for the transition metals of the first and second series

Gaussian basis sets consisting of, respectively, (13s, 7p, 5d) and (14s, 8p, 7d) Gaussian functions have been optimized for the transition metal atoms of the first and second se...

Non-empirical pseudopotentials for molecular calculations

Abstract The ability of the atomic pseudopotential proposed in Part I to reproduce the all-electron basis set extension and correlation effects in molecules has been tested on F...

Properties of mixtures on non-orthogonal states

The Electronic Structure of Transition Metal Atoms and Diatoms Through Pseudopotential Approaches