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Recommendations For The Calculation Of Indirect Spin-Spin Coupling Constants

Orbitalrelaxation

note that orbital unrelaxed calculations (DIFF_TYPE=UNRELAXED) are strongly recommended for the calculation of indirect spin-spin coupling constants.

Use of MP2 and CCSD(T)

MPn and CCSD(T) cannot be recommended for the calculation of indirect spin-spin coupling constants, as both methods require proper inclusion of orbital relaxation.

Frozen-core orbitals

Use of frozen-core orbitals cannot be recommended for unrelaxed calculations of indirect spin-spin coupling constants, as neglect of the corresponding orbital relaxation contribution (as recovered via single excitations) might lead to large errors.

FC/SD cross terms

Note that currently no FC/SD cross contributions to the anisotropic part of the indirect spin-spin coupling tensor can be computed using CFOUR.