A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states

Publication date: 15 September 2017 Source:Computational and Theoretical Chemistry, Volume 1116 Author(s): Julien Racine, Yannick Carissan, Denis Hagebaum-Reignier, Stéphane Humbel A python code coupled to the ab initio Valence Bond code XMVB, is designed to optimize non-orthogonal orbitals in Valence Bond (VB) wave functions that describe excited states. This code can handle both ground and excited states. Our implementation relies on the general Brillouin theorem (GBT) and super configuration interaction (SCI) processes. We tested our program on the ground and the singlet excited V states of the ethene molecule. Both energetic and wave function are used to compare our results with the literature. Graphical abstract

Source: Computational and Theoretical Chemistry - August 9, 2017 Category: Chemistry Source Type: research