Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
Anneke Dittmer, Georgi L. Stoychev, Dimitrios Maganas, Alexander A. Auer, Frank Neese
Abstract
Zn can be achieved with MP2. Comparing various DFT functionals with HF and MP2, we report the superior quality of results for methods that include post-HF correlation like MP2 and double-hybrid DFT.
Topics & Concepts
Coupled clusterBasis setDensity functional theoryCluster (spacecraft)ComputationChemical shiftEmbeddingElectromagnetic shieldingConvergence (economics)Basis (linear algebra)Range (aeronautics)ChemistryMaterials scienceComputer sciencePhysicsStatistical physicsComputational chemistryMoleculeQuantum mechanicsAlgorithmMathematicsPhysical chemistryEconomic growthArtificial intelligenceGeometryEconomicsProgramming languageComposite materialAdvanced NMR Techniques and ApplicationsSolid-state spectroscopy and crystallographyX-ray Diffraction in Crystallography