Design of novel materials with enhanced non-linear response impacts many applications in chemical, biological, and materials sciences. Traditionally, design of non-linear materials has focused on closed-shell chemical systems. Open-shell systems are now gaining attention  as candidates with enhanced non-linear response. However, the role of electronic structure of open-shell species in their non-linear response is unclear. We will present robust implementations for predicting various non-linear properties such as multiphoton cross sections and excited-state (hyper-)polarizabilities within the framework of the equation-of-motion coupled cluster singles and doubles (EOM-CCSD), which can efficiently describe the electronic structure of a variety of closed- and open-shell systems. Results for prototype closed- and open-shell species will be presented. The dependence of the non-linear properties on the open-shell character of the electronic structure will be discussed.

Calculating non-linear properties of closed- and open-shell species with EOM-CCSD: Theory and examples

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.