DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
R. Boussessi, Giorgia Ceselin, Nicola Tasinato, Vincenzo Barone
Topics & Concepts
ChemistryBasis setBasis (linear algebra)Coupled clusterStatistical physicsComputationComputational chemistryPolarization (electrochemistry)Context (archaeology)Benchmark (surveying)MoleculeDensity functional theoryComputational physicsMolecular physicsAlgorithmComputer sciencePhysicsPhysical chemistryGeometryBiologyGeodesyMathematicsOrganic chemistryPaleontologyGeographyAtmospheric Ozone and ClimateMolecular Spectroscopy and StructureSpectroscopy and Laser Applications