Hyperfine coupling constants: *ESR and *HFC
I tried to calculate the nuclear magnetice hyperfine coupling constant in the RESPONSE part. Here's the output of my calculation of nitrix oxide. Both *ESR and *HFC modules contains Fermi-contact and spin-dipole directives but the results are different. I don't really understand why. BTW, may I ask the meanings of the notations:
<<FC;H>>, <<SD;H>>, <<PSO;SO>>? Do they indicate the response values?
NO.out See Line 1707 and Line 2647.
Comparing the results with the empirical constants, I found the average value is closer to the experimental value. I did calculations for various diatomic molecules and made comparison with experimental values. Most of them imply the average value is a better choice, especially when large number of inactive obtials were used. Did I used an inappropriate setup?