New Multireference Models for Strongly Correlated Systems

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Laura Gagliardi of the University of Minnesota is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new multi-configurational quantum chemical models that will expand the range of their applicability. A new method called SplitCAS, which will reduce the computational costs of solving the Configuration Interaction secular problem inherent in Complete Active Space SCF, CASSCF, will be developed and implemented. The basic idea is to apply partitioning techniques to a CASSCF-type wave function in order to split the active space into a principal and an extended part. With this splitting it is possible to treat, at the same time, dynamical and non-dynamical electron correlation effects and address chemical problems where the active space required is too large to be handled by the conventional CASSCF method. Some specific chemical problems to be studied include novel multi-metallic systems for small molecule activation and efficient reactions that split water to generate molecular oxygen.The computational tools developed in this project have applications to a diverse range of research areas including catalysis, sustainable chemistry, and alternative energy. This research will disseminate science, algorithms, and computer code. Moreover, Professor Gagliardi is active in trying to attract young women in science and in academia. She organizes seminars with the aim of addressing those challenges faced especially by women who want to undertake a scientific career.