The construction and role of non-covalent benchmarks in computational chemistry
This thesis focuses on the construction and role of benchmark quality computations in the area of non-covalent interactions. We have provided a detailed error analysis of focal-point schemes commonly used in benchmark quality computations, as well as provide error and speedup analysis of commonly us...
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Georgia Institute of Technology
2012
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| Online Access: | http://hdl.handle.net/1853/44878 |