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• W62709475 abstract "Revised manuscript received 29 June 2008Abstract. The challenges specific to the development of computational chemistrysoftware are discussed. Selected solutions are presented, including examples ofalgorithmic optimizations and improved load-balancing for parallel calculations.A software framework for development of new quantum-chemical algorithms is pro-posed. Key design points are discussed. Optimization techniques are briefly de-scribed. Important implementation aspects, like automatic code generation, arehighlighted.Keywords: Computational chemistry, optimization, parallelization, software fra-mework" @default.
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• W62709475 date "2009-01-01" @default.
• W62709475 modified "2023-09-24" @default.
• W62709475 title "DEVELOPMENT AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY ALGORITHMS" @default.
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