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RESEARCH PRODUCT
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
Hans-joachim WernerJürgen Gausssubject
Density matrixAtomic orbitalBasis (linear algebra)ChemistryComputational chemistryChemical shiftGeneral Physics and AstronomyMoleculeCorrelation methodPhysical and Theoretical ChemistryPerturbation theoryMolecular physicsdescription
A scheme for the calculation of NMR chemical shifts using local second-order Moller–Plesset (LMP2) perturbation theory together with gauge-including atomic orbitals (GIAOs) is presented. Test calculations on the basis of a preliminary implementation within a conventional GIAO-MP2 code show that the deviations between GIAO-LMP2 and GIAO-MP2 are small, e.g., for 13C typically less than 1 ppm, and that the GIAO-LMP2 approach holds great promise for application to larger molecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | Physical Chemistry Chemical Physics |