Recent developments in multireference quantum chemistry

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• Dr Yuki Kurashige (Institute for Molecular Science, Okazaki, Japan)
• Friday 16 April 2010, 12:00-13:00
• U202, Department of Chemistry.

If you have a question about this talk, please contact Dr Mark Miller.

Note late change of venue

The density matrix renormalization group (DMRG) algorithm has recently attracted significant attention as a robust quantum chemical approach to multi-reference electronic structure problems due to its capability to deal with large active space. As can be seen in our past studies, the DMRG approach is successful in dealing with static correlation in small metal compounds though it shows the true strength in quasi-one-dimensional molecular systems. Recent developments of the multi-reference methods in the conjunction with the DMRG algorithm, such as DMRG -CASSCF and DMRG -CT (canonical transformation theory) extend the applicability to realistic molecules.

This talk is part of the Extra Theoretical Chemistry Seminars series.

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