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Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.

J Grant Hill¹, James A Platts¹

¹School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, U.K.

Journal of Chemical Theory and Computation

|November 27, 2015

Summary

This summary is machine-generated.

New auxiliary basis sets for 4d transition metals improve correlated ab initio calculations. These sets significantly reduce errors compared to orbital basis set size, enhancing computational accuracy for transition metal complexes.

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Area of Science:

Computational chemistry
Quantum chemistry
Materials science

Background:

Accurate calculations of electron correlation are crucial for understanding chemical properties.
Density fitting approximations are widely used to accelerate correlated ab initio methods.
Efficient basis sets are needed for heavy elements like transition metals.

Purpose of the Study:

Develop auxiliary basis sets for 4d transition metals (Y-Tc, Rh-Pd) for density fitting.
Assess the accuracy of these new basis sets in correlated calculations.
Investigate the impact of basis set truncation on accuracy.

Main Methods:

Development of auxiliary basis sets for density fitting.
Application in second-order Møller-Plesset perturbation theory (MP2).
Testing on transition metal complexes with varying oxidation states.

Main Results:

Auxiliary basis sets developed for Y-Tc and Rh-Pd.
Errors from auxiliary basis sets are 3-4 orders of magnitude smaller than orbital basis set errors.
Truncation of auxiliary basis sets has a minor impact on accuracy.

Conclusions:

The developed auxiliary basis sets are highly accurate for correlated ab initio methods.
These basis sets enable more efficient and reliable calculations for 4d transition metal systems.
The findings facilitate advanced computational studies of transition metal chemistry.