XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Oral presentations only. Posters only. Show all.

Recent Advances in Renormalized and Active-Space Coupled-Cluster Methods
Piotr Piecuch,1 Jun Shen,1, Marta Włoch,2Jesse J. Lutz,1, Jeffrey R. Gour,3 and Wei Li4
1Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA
2Department of Chemistry, Michigan Technological University, Houghton, Michigan 49931, USA
3Department of Chemistry, Stanford University, Stanford, California 94305, USA
4School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, Jiangsu 210093, China
The widely used coupled-cluster (CC) and equation-of-motion (EOM) CC methods, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger non-dynamic electron correlations characterizing chemical reaction pathways and excited states dominated by two-electron transitions that can often be addressed by exploiting the completely renormalized (CR) and active-space CC and EOMCC approaches. This talk will discuss recent advances in the development and applications of the CR and active-space CC/EOMCC methods, including the extension of the former approaches to larger reactive molecular systems via the local correlation cluster-in-molecule ansatz and its multi-level extension, and the exciting new possibility of merging the CR and active-space methodologies into a single mathematical formalism that leads to further improvements of the results for potential energy surfaces along bond breaking coordinates. The latter idea requires the generalization of the moment energy expansions that are behind the CR-CC methods to non-traditional truncations of the cluster operator and related excitation manifolds.


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