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Rotational G-tensors

Rotational g-tensors using perturbation-dependent basis functions (i.e., rotational London atomic orbitals) can be computed at the following levels (same as for Magnetizabilities)

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

Calculations using arbitrary excitation levels in CI and CC calculations up to FCI are possible using the MRCC package by M. Kállay interfaced to CFOUR (see Interface to MRCC).

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Page last modified on January 13, 2009, at 04:39 AM
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CFOUR is partially supported by the U.S. National Science Foundation.