|all||Select all active atoms (with non-zero g-value).|
|[N], [M], ...||Specify a set of atoms separated by comma. Use either geometry index of the atom (including dash separated range) or atom label.|
|point||Point distribution of the nuclear magnetic moment.|
|gauss||Finite distribution of the nuclear magnetic moment.|
|canonical||Canonical molecular orbitals|
|localized||Localized molecular orbitals|
|normal||Standard amount of information (recommended).|
|long||Additional information is printed in the .out file (may clog the output).|
|debug||New .dbg file will be created with even more information (mostly used for debugging purposes).|
|long-debug||New .dbg file will be created with potentially huge amount of information (it is feasible only for small systems).|
Specify the nucleon number of atoms defined by the element symbol.
Specify the nucleon number of atom defined by its index in the input geometry.
Specify the g-value of atoms defined by the element symbol.
Specify the g-value of atom defined by its index in the input geometry.
Specify the mass of atoms defined by the element symbol.
Specify the mass of atom defined by its index in the input geometry.
Specify type of the analysis.
|mo||Print molecular orbital contributions to the Fermi-contact, paramagnetic spin-orbit, spin dipolar and total hyperfine coupling tensor.|
Specify the meaning of x, y and z components of MO contribution.
|principal||Transform tensor of each MO contribution to principal axes of the total hyperfine coupling tensor. As a result x, y and z components of each MO contribution directly contribute to the principal values of the total hyperfine coupling tensor.|
|diagonal||Analyze diagonal components of the MO contribution tensor. WARNING: As a result of this analysis, x, y and z component of the MO tensor does not in general directly contribute to the principal values of the total hyperfine coupling tensor.|
Sort, in descending order, the analyzed MO contributions with respect to their isotropic values.
Analyzed contributions are printed to the ouput file only if their isotropic part is above the specified threshold.
Threshold for definition (detection) of the energy degeneracy. Contributions for molecular orbitals for which their one-electron energies are considered degenerate are summed over. This is indicated by the minus sign in the output file. F.e. 5-8 means that MO contributions with index five to eight are contracted.
Specify the number of digits after the decimal point of the analyzed values printed in the output file.
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Tromsø, NO-9037 Norway