Optimization of the r<sup>2</sup>SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets
Thomas Gasevic, Julius B. Stückrath, Stefan Grimme, Markus Bursch
Abstract
SCAN-3c implementation with STOs is a promising alternative to the original implementation with GTOs and can be generally used for a broad field of quantum chemical problems.
Topics & Concepts
Basis setAtomic orbitalCounterpoiseHybrid functionalDensity functional theoryGaussianElectronic structurePhysicsSTO-nG basis setsBasis (linear algebra)Computational physicsAtomic physicsQuantum mechanicsMathematicsLinear combination of atomic orbitalsGeometryElectronAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceFree Radicals and Antioxidants