Perform the molecular orbital analysis of the g-tensor.
- Input block
analysis: analyze : none sort : True occ-threshold : 0.1 energy-degeneracy : 1.0e-8 output-digits : 5
analysis: analyze : MO sort : False occ-threshold : 0.01
|atom [integer]||Set the gauge on the atom number [integer], where [integer] is the index of the atom in the molecular geometry.|
|coordinates-origin||Set the gauge on the origin of the coordinate system.|
|center-of-mass||Set the gauge on the center of mass of the system.|
|point [x] [y] [z]||Define the gauge as Cartesian coordinates in atomic units.|
|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 type of the analysis.
|mo||Print molecular orbital contributions to the spin-Zeeman, orbital-Zeeman and total g-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.
Program update: ReSpect 5.1.0
Relativistic attosecond time-resolved XAS in ReSpect (J.Phys.Chem.Lett)
Accurate XAS spectra with new (e)amfX2C Hamiltonians (J.Phys.Chem.A)
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway