isotope

Set the isotope of the nucleus.

  • Input block
  • Extended variant

    isotope:
    [element-symbol]: [integer]
    [element-index]: [integer]
    ...

  • Default
  • Isotopes with largest abundance and non-zero spin.

  • Example
  • isotope:
       N  : 15
       10 : 2
    


g-factor

Specify the nuclear g-factor.

  • Input block
  • Extended variant

    g-factor:
    [element-symbol]: [integer]
    [element-index]: [integer]
    ...

  • Default
  • G-factor of isotopes with largest abundance and non-zero spin.

  • Example
  • g-factor:
       H : 5.5856947
       2 : 0.8574382
       C : 1.4048236
    


mass

Set the mass of the nucleus.

  • Input block
  • Extended variant

    mass:
    [element-symbol]: [integer]
    [element-index]: [integer]
    ...

  • Default
  • Mass of isotopes with largest abundance and non-zero spin.

  • Example
  • mass:
       N  : 14.0030740048
       10 : 15.0001088982
    


analysis

Perform the molecular orbital analysis of the hyperfine coupling tensor.

  • Input block
  • Short variant

    analysis: [analyze]

    Extended variant

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

  • Default
  • analysis:
         analyze           : none
         xyz-values        : principal
         sort              : True
         occ-threshold     : 0.1
         energy-degeneracy : 1.0e-8
         output-digits     : 1
    

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


active-atoms

Specify atoms for the calculation of hyperfine coupling tensor.

  • Input line
  • active-atoms: [formatted-string]
  • Default
  • active-atoms: all

  • Example
  • active-atoms: H

    active-atoms: 5, C, 1-3


nmm-model

Model for the magnetic moment distribution of nucleus.

  • Input line
  • nmm-model: [string]
  • Default
  • nmm-model: point

  • Example
  • nmm-model: gauss


motype

Type of molecular orbitals used to calculate the hyperfine coupling 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
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu