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Non-Orthogonal Configuration Interaction for Fragments

by C. De Graaf, R. Broer, Tjerk P Straatsma
Publication Type
Book Chapter
Publication Date
Page Numbers
501 to 511
Publisher Name
Publisher Location
Amsterdam, Netherlands

An overview is given of the non-orthogonal configuration interaction (NOCI) implementation in the open-source program GronOR. After pointing out the specifics of NOCI and its extension to ensembles of molecules NOCI-Fragments (NOCI-F), the theoretical foundations of the approaches are described. The introduction of a common molecular orbital basis, the selection of the most contributing determinants pairs, and a massively parallel and GPU-accelerated implementation have made possible the application of NOCI to medium-sized systems as illustrated in a short overview of some of the recent applications.