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Numerical and Empirical Alternatives to the Development of Composite Methods

Jul 10, 2019
Configurating Interactions: Computational Chemistry in São Paulo
Rogério Custodio
The use and applicability of composite methods has increased in recent years. New strategies to accurately calculate thermochemical properties based on the combination of ab initio methods with different basis set, electron correlation and other additive effects have provided accuracy of these properties lower than 1 kcal/mol. To extend the use of these methods for larger molecules our group have tested: a) different numerical approaches for the composite methods, b) the combination of pseudopotential and composite methods, and c) possible empirical adjustments. Work on these alternatives will be discussed in the seminar as well as future perspectives of the applicability of the combined methods in the domain of the density functional theory.

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