A User-Oriented Set of Quantum Chemical Benchmarks

Ludger Palm () and Frank Brechtefeld ()
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Ludger Palm: Leibniz-Rechenzentrum der Bayerischen Akademie der Wissenschaften
Frank Brechtefeld: Regionales Rechenzentrum Erlangen

A chapter in High Performance Computing in Science and Engineering, Munich 2002, 2003, pp 145-161 from Springer

Abstract: Abstract Users of our computing centres recurrently asked for comparisons of the machine performance for different quantum chemical programs. They are also interested in the scalability of parallel codes.

Keywords: Glycine Residue; Single Processor; Wall Clock Time; B3LYP Computation; Quantum Chemical Program (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1007/978-3-642-55526-8_13

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