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Questions tagged [fine-and-hyperfine-structure]

For questions about (or related to) fine structure and/or hyperfine structure: the spectroscopic structures resulting from spin-spin, spin-rotation, spin-orbit, orbit-orbit, and other interactions between nuclear and/or electron spins and other types of angular momentum such as molecular rotation and orbital angular momentum.

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9 votes
1 answer
124 views

Package for computing properties of excited vibrational states

We're starting to develop some calculations of the hyperfine parameters (electric field gradient, spin-rotation coupling, spin-spin coupling) with CFOUR, and we reached a limitation of the public ...
6 votes
1 answer
68 views

Rotational magnetic moment and ab-initio calculations

Rotating molecules have an associated magnetic moment that can couple with both nuclear and electronic spin magnetic moments, thereby impacting the hyperfine energies of rotating molecules. Can one ...
12 votes
1 answer
541 views

Calculate spin-spin coupling based on previous GIAO calculation with Gaussian

I used GAUSSIAN/GAUSSVIEW to calculate the GIAO Magnetic shielding tensor (ppm), but I forgot to calculate the Nuclear spin-spin coupling J (Hz). How can I use the .chk file or .log file to calculate ...