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Nuclear Spin-rotation Constants

Nuclear spin-rotation tensors and constants can be computed using perturbation-dependent basis functions (i.e., rotational London Atomic Orbitals) at the following levels (same as for NMR shielding tensors and constants):

  • HF-SCF
  • MP2
  • MP3
  • MP4
  • CC2
  • CCD
  • CCSD
  • QCISD(T)
  • CCSD(T)
  • CCSDT-n (n=1-4)
  • CC3

Corresponding calculations at all CI and at CC levels using higher than triple excitations are possible via the MRCC program by M. Kállay which has been interfaced to CFOUR (see Interface to MRCC).

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Page last modified on January 13, 2009, at 03:27 AM
CFOUR is partially supported by the U.S. National Science Foundation.