1 code implementation • 21 Feb 2019 • Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama
The sCI method implemented in \textsc{Quantum Package} is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction.
Computational Physics Strongly Correlated Electrons Atomic Physics Chemical Physics
no code implementations • 13 Jun 2018 • Emmanuel Giner, David Tew, Yann Garniron, Ali Alavi
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and present a detailed analysis of the extent to which truncated configuration interaction (CI) and coupled cluster (CC) theories succeed in predicing the excitation energies.
Strongly Correlated Electrons Chemical Physics
