Improved implementation and application of the individually selecting configuration interaction method.
We report on the progress of our implementation of the configuration-selecting multireference configuration interaction method on massively parallel architectures with distributed memory, which now permits the treatment of Hilbert spaces of dimension O(10(12)). Of these about 50,000,000 can be selected in the variational subspace. We provide scaling data for the running time of the code for the IBM/SP3 and the CRAY-T3E. We present benchmark results for two selected applications: the energetics of the isomers of dinitrosoethylene and the benchmark results for the ring closure reaction of enediyene.
Stampfuss
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Forschungszentrum Karlsruhe, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany.
Wenzel
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