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Vibrationally Averaged Properties

Zero-point vibrational and temperature corrections to molecular properties such as dipole moment, molecular geometry, bond distances, NMR chemical shielding tensors, nuclear spin-rotation tensors, polarizabilities, indirect spin-spin coupling constants, etc. can be calculated at all quantum chemical levels for which anharmonic force fields as well as the corresponding properties can be computed.

Currently available properties are:

  • dipole moments
  • polarizabilities
  • quadrupole moments
  • NMR shielding tensors
  • nuclear spin-rotation constants
  • indirect spin-spin coupling constants
  • magnetizabilities
  • rotational g-tensors
  • dipolar spin-spin coupling tensors
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Page last modified on January 15, 2009, at 07:18 PM
CFOUR is partially supported by the U.S. National Science Foundation.