Parallel algorithm for integral transformations and GUGA MCSCF |
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| Authors: | Theresa L Windus Michael W Schmidt Mark S Gordon |
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| Institution: | (1) Department of Chemistry, Iowa State University, 50011 Ames, IA, USA |
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| Abstract: | Summary An algorithm for the parallelization of the atomic to molecular integral transformation and the subsequent steps in a GUGA based MCSCF calculation is presented. Timing data shows that the transformation and diagonalization steps are well parallelized and that several of the other portions of the MCSCF code are moderately parallel. Remaining sequential bottlenecks are identified. |
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| Keywords: | Parallel MCSCF Integral transformation |
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