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

Focal-point;CCSD(T);Explicitly correlated;Benchmarks;Non-bonded;Interactions;Non-covalent

Marshall, Michael S. ; Chemistry and Biochemistry

University:Georgia Institute of Technology

Department:Chemistry and Biochemistry

关键词: Focal-point;    CCSD(T);    Explicitly correlated;    Benchmarks;    Non-bonded;    Interactions;    Non-covalent;   

Others  :  https://smartech.gatech.edu/bitstream/1853/44878/1/marshall_michael_s_201208_phd.pdf

美国|英语

来源: SMARTech Repository

【 摘 要 】

This thesis focuses on the construction and role of benchmark quality computations in the area ofnon-covalent interactions. We have provided a detailed error analysis of focal-point schemescommonly used in benchmark quality computations, as well as provide error and speedup analysis ofcommonly used approximations to these methods. Ananalysis of basis set effects onhigher-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 betterunderstanding 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.