Dear Jones Wan > > HF of Si: > > Si 1: g_n = -1.110574 MHz > Si 1 hfi_dipole 0.000000 0.000000 0.000000 > Si 1 hfi_dipole 0.000000 0.000000 0.000000 > Si 1 hfi_dipole 0.000000 0.000000 0.000000 > > Si 1 hfi_dipole 0.000000 0.000000 0.000000 > > Fermi contact term: bare reconstruction total > 0.000000 45.266354 45.266354 > **** ZORA **** > 0.000000 42.470825 42.470825
So far I've never obtained dipole coupling equal to zero! Are you sure that there are no mistakes in your spin-polarized scf calculation? (For example, the materials that I study are paramagnetic at room temperature, and antiferromagnetic at low temperature. However, if I want to obtain information on hyperfine coupling related to the paramagnetic state, I start with ferromagnetic arrangement of spins. This arrangement more accurately resembles the state of my material at room temperature and strong external magnetic field. I mention this because one reason for zero dipole term might be antiferromagnetic arrangement of spins. In such an arrangement contributions of neighbouring spins to dipole tensor could cancel one another.) Best regards. Gregor Gregor Mali National Institute of Chemistry Ljubljana, Slovenia