Big  Computers at the Service of Electron Correlation.


Edoardo Aprà


Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352

We will illustrate some recent application of parallel code NWChem to topics related to electron correlation.

For example, we will report of the use of embedded cluster approach to model the ground state and excited state properties of crystalline compounds.

The methods analyzed in the talk will range from Density-Functional based to wave-function based (e.g. Coupled Cluster).