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Second-order Properties

Second-order properties (harmonic frequencies, electric dipole polarizabilities, NMR chemical shifts, spin-rotation constants, indirect spin-spin coupling constants, magnetizabilities, rotational g-tensors, electronic g-tensors, etc.) can be computed using analytic second derivative techniques for

  • HF-SCF (RHF, UHF, ROHF)
  • MP2 (RHF and UHF)
  • MP3 (RHF and UHF)
  • MP4 (RHF and UHF)
  • CCD (RHF and UHF)
  • CCSD (RHF and UHF)
  • CCSD(T) (RHF and UHF)
  • CCSDT-n (n=1-4, RHF)
  • CCSDT (RHF)

For all other approaches, harmonic frequencies and polarizabilities can be computed using numerical differentiation schemes based on energies and/or analytic gradients.

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Page last modified on January 15, 2009, at 12:47 AM
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CFOUR is partially supported by the U.S. National Science Foundation.