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## Calculation Of Nuclear Spin-rotation Constants
The quantum chemical calculation of nuclear spin-rotation constants requires the same input as the corresponding NMR chemical shift calculations. The only additional required keyword is
which then requests computation of the additional quantities needed to convert the shielding tensors into the corresponding spin-rotation tensors. Note that - unless otherwise requested - the calculation provides the spin-rotation constants for the main isotopologue. If the corresponding values for other isotopologues are needed, the last step of the calculation need to be repeated with a different
choice of isotopes. For this, the files ZMAT, CSHIFT, CSHIFTSCF (correlated calculations only), JAINDX, JOBARC, and OPTARC need
to be saved. The required isotopologue need to be specified via a file ISOTOPES (giving the corresponding mass numbers for each
atom in ZMAT order) and
W.H. Flygare, Chem. Rev. 74, 653 (1974) J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996) J. Gauss and D. Sundholm, Mol. Phys. 91, 449 (1997)
J. Gauss and D. Sundholm, Mol. Phys. 91, 449 (1997) D. Sundholm and J, Gauss, Mol. Phys. 92, 1007, (1997) G. Cazzoli, C. Puzzarini, and J. Gauss, Astrophys. J. Suppl. 159, 181 (2005) C. Puzzarini, S. Coriani, A. Rizzo, and J. Gauss, Chem. Phys. Letters 409, 118 (2005)} A. Rizzo, C. Puzzarini, S. Coriani, and J, Gauss, J. Chem. Phys. 124, 064302 (2006) |

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CFOUR is partially supported by the U.S. National Science Foundation.