Explicitly Correlated Coupled Cluster and Bruecker Methods for Computations of Properties of Chemical Accuracy for Open Shell Systems

Efficient methods will be developed for incorporating dynamical electron correlation effects into molecular quantum mechanics by using basis sets that depend explicitly on the inter-electronic distance (R12). This will allow extremely high accuracy to be achieved while dramatically reducing the number of basis functions needed to describe the electron–electron correlation cusp and, thus, dramatically reducing the computational costs, which typically depend on the number of basis functions to the fifth or higher power. Algorithms and software will be developed for several correlation schemes including MP perturbation theory, coupled cluster theory, and Brueckner theory. The new software will be incorporated into the University of Georgia PSI computational chemistry code and into the NWCHEM code, which is distributed and maintained by Pacific Northwest National Laboratory.

Institutions Involved

• University of Georgia

Principal Investigator

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Reports