Valence-Bond description of intermolecular interactions.

Peter Reinhardt
Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France.

Mercredi 7 Février 2018, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

Both breathing-orbitals valence-bond theory and symmetry-adapted perturbation theory have to deal with non-orthogonal orbitals, so why not combining them for a multi-reference method for intermolecular interactions? I will show some quite crude (too crude) approximations as a first step in this direction, for obtaining the electrostatic E100 and the E200 dispersion term, the simplest ones in the SAPT expansion.