A part of our group’s efforts are focused upon the development of ab initio approaches that aim for the accurate prediction of thermochemical properties across the periodic table. Included in our efforts has been the development of successful and versatile ab initio composite schemes, called correlation consistent Composite Approaches (ccCA), that are now applicable through f-element species. The approaches are useful for ground-state, excited-state, and transition-state energies, and can be applied to situations where single-reference wavefunctions or where multireference wavefunctions (i.e., bond-breaking, diradicals) are necessary. Included in our work is the development of Gaussian basis sets, providing new additions to the correlation consistent basis set family, and rigorous evaluation of existing and new basis sets. To provide context, the performance of methodologies, such as density functional theory, particularly for situations where there may be few, if any, needed experiments for comparison, are also discussed.

Ab initio and density functional approaches across the periodic table: From basis sets to composites

ACS Fall 2021

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