Webinar 57 by Eugene DePrince: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons

Time: THU, OCT 28, 2021 10:00 AM - 11:00 AM PDT
Watch here: Webinar 57: "Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons" - YouTube


One of the great challenges of electronic structure theory is the efficient computational description of strong electron correlation effects. This talk will describe a reduced-density-matrix (RDM)-based approach to this problem and will provide an overview of the RDM-based methods available in Q-Chem. In particular, the variational two-electron RDM approach enables approximate complete active-space self-consistent field (CASSCF) calculations on systems with active spaces as large as 64 electrons in 64 orbitals.