The construction and role of non-covalent benchmarks in computational chemistry

• Main Author: Marshall, Michael S.
• Published: Georgia Institute of Technology 2012
• Subjects: Focal-point; CCSD(T); Explicitly correlated; Benchmarks; Non-bonded; Interactions; Non-covalent; Electronic structure; Molecular structure; Quantum chemistry
• Online Access: http://hdl.handle.net/1853/44878

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 used approximations to these methods. An analysis of basis set effects on higher-order corrections to MP2/CBS has been carried out, providing the community error bounds on future benchmarks. We demonstrate how these high-level computations can elucidate a better understanding of non-bonded interactions in chemistry as well as provide high-quality reference data to refit existing methods against to increase the overall accuracy of the method.