Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory
Lucas Lang, Enrico Ravera, Giacomo Parigi, Claudio Luchinat, Frank Neese
Abstract
tensor and the theoretically predicted scaling behavior of the different terms. Our derivation suggests a computational strategy in which one calculates the susceptibility tensor and inserts it into the classic equation for the PCS.
Topics & Concepts
Tensor (intrinsic definition)ScalingHamiltonian (control theory)Limit (mathematics)Density functional theoryStatistical physicsPhysicsQuantumQuantum mechanicsMathematicsMathematical analysisMathematical optimizationGeometryMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical StudiesAdvanced NMR Techniques and Applications