Tuesday, 16 May 2017

Local electron correlation

If you are interested in multireference methods that can be applied to large systems, then you can check out a new paper by us: "Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polyaromatic Hydrocarbon Heptazethrene" in JCTC. The paper reports a locally correlated implementation for the multireference configuration interaction method. The code is available within the COLUMBUS program package.

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