analysis

Perform the molecular orbital analysis of the g-tensor.

  • Input block
  • Short variant

    analysis: [analyze]

    Extended variant

    analysis:
    analyze: [analyze]
    sort: [Boolean]
    occ-threshold: [real]
    energy-degeneracy: [real]
    output-digits: [integer]

  • Default
  • analysis:
         analyze           : none
         sort              : True
         occ-threshold     : 0.1
         energy-degeneracy : 1.0e-8
         output-digits     : 5
    

  • Example
  • analysis:
         analyze       : MO
         sort          : False
         occ-threshold : 0.01
    

gauge

Options for solving the gauge origin problem.

  • Input line
  • gauge: [gauge]
  • Default
  • gauge: center-of-mass

  • Example
  • gauge: atom 2

    gauge: point 0.1e0 0.0e0 0.0e0

motype

Type of molecular orbitals used to calculate the g-tensor.

  • Input line
  • motype: [string]
  • Default
  • motype: canonical

  • Example
  • motype: localized

print-level

Set the amount of information printed in the output file.

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Hylleraas Centre, Dept. of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu