I will present our recent work on the development of correlation-consistent Gaussian basis sets capable of reaching the complete basis set limit of wavefunction-based methods in materials simulations [1]. The high linear dependencies commonly seen in adapting molecular Gaussian basis sets for periodic calculations are avoided by limiting the size of the Hartree-Fock basis without sacrificing its transferability. Benchmark testing on an extensive set of 19 semiconductors and insulators demonstrates the fast and reliable convergence of our Gaussian basis sets to the complete basis set limit in both mean-field and correlated calculations. Applications highlighting the augmentation of our Gaussian basis sets by diffuse functions and core-correlating functions will also be presented.

Correlation-consistent Gaussian basis sets for materials simulation

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ACS Fall 2022

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