Author Topic: How to calculate Isotropic Fermi Contact Couplings?  (Read 3936 times)

FKoehler

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How to calculate Isotropic Fermi Contact Couplings?
« on: March 30, 2010, 10:04:59 am »
Hello everybody,

does anybody know of a way to calculate the isotropic hyperfine splittings (A0) in turbomole?

Gaussian offers "Isotropic Fermi Contact Couplings" and some "Anisotropic Spin Dipole Couplings"
with its unrestricted single points.

Have I just been to stupid to parse the ridft output or forgot an option in the control file
or is this just not implemented in turbomole?

Best regards and thanks in advance,
Felix