New efficient pecS-<i>n</i> (<i>n</i> = 1, 2) basis sets for quantum chemical calculations of <sup>31</sup>P NMR chemical shifts
Yury Yu. Rusakov, Irina L. Rusakova
Abstract
New efficient pecS- n ( n = 1, 2) basis sets for phosphorus atom have been generated with modern PEC method. The new basis sets are moderate in size and demonstrate very good accuracy in the quantum chemical calculations of 31 P NMR chemical shifts.
Topics & Concepts
Chemical shiftQuantum chemicalBasis (linear algebra)ChemistryAtom (system on chip)Basis setQuantum chemistryComputational chemistryPhysicsQuantum mechanicsMoleculePhysical chemistryMathematicsDensity functional theoryGeometryComputer scienceSupramolecular chemistryEmbedded systemMolecular spectroscopy and chiralityProtein Structure and DynamicsAdvanced Chemical Physics Studies