Improved implementation and application of the individually selecting configuration interaction method - art. no. 024110

摘要

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. (C) 2005 American Institute of Physics.