Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
Loredana Edith Daga, Bartolomeo Civalleri, Lorenzo Maschio
Abstract
2007, 227, 114105]. The details of the method are here presented, and its performance in optimizing valence orbitals is shown. As demonstrative systems we consider simple prototypical solids such as diamond, graphene sodium chloride, and LiH, and we show how basis set optimizations have certain advantages also toward the use of large (quadruple-ζ) basis sets in solids, both at the DFT and Hartree-Fock level.
Topics & Concepts
Basis setBasis (linear algebra)Computer scienceGaussianBasis functionSTO-nG basis setsValence (chemistry)AlgorithmChemistryComputational chemistryPhysicsMathematicsQuantum mechanicsDensity functional theoryLinear combination of atomic orbitalsGeometryMachine Learning in Materials ScienceCrystallography and molecular interactionsX-ray Diffraction in Crystallography