Energetic data is often the most critical information needed for the analysis and design of chemicals and the processes they mediate, as it is key to understanding reactivity and selectivity. Despite this need, obtaining quantitatively accurate energetic data typically requires sophisticated, computational costly (in terms of time, memory, and disk space) ab initio electronic structure methods in combination with large basis sets, thus, greatly limiting the size of the molecular species that can be addressed. The description of main group species has been greatly aided by the development of methodologies such as composite approaches, which greatly reduce computational costs by combining a series of less sophisticated ab initio methods to replicate results that, in principle, would be obtained using a much more complex, albeit, more expensive methodology. The correlation consistent Composite Approach (ccCA), developed in our group, has proven to be an effective first-principles based composite approach for main group species, and, more recently, for transition metal species. Despite the utility of the approach, the computational costs quickly soar for transition metal species. To reduce these costs, enabling larger chemical systems to be addressed, and to extend composite approaches to 4d metals, we have introduced pseudopotentials within ccCA as a means to describe the core electrons in a more efficient manner.

Accurate prediction of thermochemical properties of transition-metal containing molecules via the pseudopotential-based correlation consistent Composite Approach (ccCA)

239th National Meeting (2010)

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