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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.