Overview of selected configuration interaction and its coupling with DFT
Emmanuel Giner  1@  
1 : Laboratoire de Chimie Théorique
CNRS : UMR7616

The purpose of this talk is to give a brief (and non exhaustive) introduction and overview of the concept of selected CI and its application in modern quantum chemistry. More specifically, I will present the algorithm available in the open-source software Quantum Package and show some of the applications already performed.
Eventually, I will discuss about the basis set which consists in one of the major the limitations of wave function theory, and briefly introduce a very recently introduced approach based on DFT aiming at curing this problem.



  • Poster
Online user: 10 RSS Feed | Privacy
Loading...