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Indirect Spin-spin Coupling Constants

Indirect spin-spin coupling constants (J) including the Fermi-contact (J_FC), spin-dipole (J_SD), the mixed Fermi-contact and spin-dipole (J_FC/SD, only needed for the anisotropic coupling) and the diamagnetic and paramagnetic spin-orbit (J_DSO and J_PSO) contributions can be computed at

  • HF-SCF level
  • CCSD level with and without orbital relaxation
  • CC3 level without orbital relaxation

For actual application, CCSD or CC3 without orbital relaxation is strongly recommended.

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Page last modified on February 27, 2017, at 08:04 PM
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CFOUR is partially supported by the U.S. National Science Foundation.