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]
kramers-pairs: [Boolean]
xyz-values: [string]
sort: [Boolean]
sort-by: [string]
occ-threshold: [real]
vir-threshold: [real]
energy-degeneracy: [real]
output-digits: [integer]
The four-component calculation
analysis:
analyze : none
kramers-pairs : True
xyz-values : diagonal
sort : False
occ-threshold : 0.1
vir-threshold : 0.1
energy-degeneracy : 1.0e-8
output-digits : 1
Calculation using the perturbation theory
analysis:
analyze : none
kramers-pairs : False
xyz-values : principal
sort : True
sort-by : iso
occ-threshold : 0.1
vir-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: all
active-atoms: H
active-atoms: 5, C, 1-3
Latest Publications
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
April, 2025
Light-induced electronic chirality in achiral molecules
March, 2025
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu