Webinar 59 by David Casanova: Restricted Active Space CI family of methods in Q-Chem

Time: Wed, Nov 24th, 2021 10:00 AM - 11:00 AM PDT
Watch here: Webinar 59: Restricted Active Space CI family of methods in Q-Chem | Q-Chem


The restricted active space configuration interaction (RASCI) is a single reference approach based on the splitting of the orbital space in different subsets, in which the target CI space is expressed by the concomitant number of electrons and empty orbitals in each subspace. RASCI has shown to be a rather feasible approximation to treat systems with two or more strongly correlated electrons, specially when it combines the application of a spin-flip excitation operator on a high-spin reference configuration. In this webinar I will introduce the RASCI methodology within the hole and particle approximation, and I will discuss its theoretical foundations, implementation and associated computational tools for state characterization. The properties and limitations of RASCI will be exemplified in the study of ground and excited states.