Webpage update
February 15, 2024
isotope
Set the isotope of the nucleus.
- Input block
Extended variant
isotope:[element-symbol]: [integer][element-index]: [integer]...Isotopes with largest abundance and non-zero spin.isotope:
N : 15
10 : 2
Note
- The data in the isotope block is processed line by line, therefore the latter data overwrites the former one.
- Isotope block is processed before g-factor and mass block, therefore the data can be overwritten by these blocks.
g-factor
Specify the nuclear g-factor.
- Input block
Extended variant
g-factor:[element-symbol]: [integer][element-index]: [integer]...G-factor of isotopes with largest abundance and non-zero spin.g-factor:
H : 5.5856947
2 : 0.8574382
C : 1.4048236
Note
- The data in the g-factor block is processed line by line, therefore the latter data overwrites the former one.
- Data from g-factor block overwrites setting from the isotope block.
Tip
- Hyperfine coupling tensor is calculated only for active atoms (non-zero g-factor). This keyword can be used to set non-zero g-factor for elements witch isotopes have only zero or unknown magnetic moment to perform hypothetical studies (like f.e. At).
mass
Set the mass of the nucleus.
- Input block
Extended variant
mass:[element-symbol]: [integer][element-index]: [integer]...Mass of isotopes with largest abundance and non-zero spin.mass:
N : 14.0030740048
10 : 15.0001088982
Note
- The data in the mass block is processed line by line, therefore the latter data overwrites the former one.
- Data from mass block overwrites setting from the isotope block.
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]analysis:
analyze : none
xyz-values : principal
sort : True
occ-threshold : 0.1
energy-degeneracy : 1.0e-8
output-digits : 1
analysis:
analyze : MO
sort : False
occ-threshold : 0.01
active-atoms
Specify atoms for the calculation of hyperfine coupling tensor.
- Input line
- Default
active-atoms:
[formatted-string]
active-atoms: allactive-atoms: Hactive-atoms: 5, C, 1-3Latest Publications
Relativistic attosecond time-resolved XAS in ReSpect (J.Phys.Chem.Lett)
February 9, 2023
Accurate XAS spectra with new (e)amfX2C Hamiltonians (J.Phys.Chem.A)
January 17, 2023
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu