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Simulating solids with quantum chemistry methods and Gaussian-type orbitals(GTOs) has been gaining popularity. Nonetheless, there are few systematicstudies that assess the basis set incompleteness error (BSIE) in theseGTO-based simulations over a variety of solids. In this work, we report aGTO-based implementation for solids, and apply it to address the basis setconvergence issue. We employ a simple strategy to generate large uncontracted(unc) GTO basis sets, that we call the unc-def2-GTH sets. These basis setsexhibit systematic improvement towards the basis set limit as well as goodtransferability based on application to a total of 43 simple semiconductors.Most notably, we found the BSIE of unc-def2-QZVP-GTH to be smaller than 0.7m$E_h$ per atom in total energies and 20 meV in band gaps for all systemsconsidered here. Using unc-def2-QZVP-GTH, we report band gap benchmarks of acombinatorially designed meta generalized gradient functional (mGGA), B97M-rV,and show that B97M-rV performs similarly (a root-mean-square-deviation (RMSD)of 1.18 eV) to other modern mGGA functionals, M06-L (1.26 eV), MN15-L (1.29eV), and SCAN (1.20 eV). This represents a clear improvement over older purefunctionals such as LDA (1.71 eV) and PBE (1.49 eV) though all these mGGAs arestill far from being quantitatively accurate. We also provide severalcautionary notes on the use of our uncontracted bases and on future research onGTO basis set development for solids.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic  Calculations with Transferability: Performance of Pure Density Functionals  for Simple Semiconductors