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
- nuclear spin-rotation 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.
dft-kernel
Set details of the DFT kernel.
- Input block
Short variant
dft-kernel:
[functional]
Extended variant
dft-kernel:
functional: [functional]
type: [formatted-string]
skip: [Boolean]
dft-kernel:
functional : from-scf
type : analytical
skip : False
dft-kernel:
functional : ALDA
type : analytical
Warning
- The use of skip, ALDA and XLADA options is not recommended, since they approximate the full DFT kernel. Their use is only recommended when comparing the calculated data to the implementation in other QCh codes, where these approximations can not be avoided.
eri
Specify details associated with the evaluation of electron repulsion integrals (ERI) and related two-electron Fock contributions.
- Input block
Extended variant
eri:
class: [string]
threshold: [real]
Default is taken from the scf step of the calculation.
eri:
class: ssss/abcd
threshold: 1.e-15
Note
- Calculation of nuclear spin-rotation constants does not involve Coulomb contribution to the Fock matrix, therefore the calculation depends on the ri-j acceleration technique only via perturbation-free molecular orbitals.
analysis
Analyze contributions from molecular orbitals to the paramagnetic part of the nuclear spin-rotation tensor.
- Input block
Short variant
analysis:
[analyze]
Extended variant
analysis:
analyze: [analyze]
xyz-values: [string]
sort: [Boolean]
occ-threshold: [real]
vir-threshold: [real]
energy-degeneracy: [real]
output-digits: [integer]
analysis:
analyze : none
xyz-values : principal
sort : True
occ-threshold : 0.1
vir-threshold : 0.1
energy-degeneracy : 1.0e-8
output-digits : 2
analysis:
analyze : MO
xyz-values : diagonal
sort : False
occ-threshold : 0.01
vir-threshold : 0.01
grid
Specify atomic grids for the numerical evaluation of exchange-correlation DFT contributions.
- Input block
Short variant
grid:
[grid-type]
Extended variant
grid:
all: [string]
[element-symbol]: [string]
[element-index]: [string]
...
Grid is taken from scf part of the calculation.
grid: large
grid:
C: medium
7: large
Note
- There can be multiple instances of element-symbol and element-index in the grid block.
- While lines in the grid block can be mixed, they are always processed in the following order: "all", all "element-symbol" and all "element-index" keywords.
- The order of processing the data matters, since the latter lines rewrite the data of the former lines. This way one can easily set the same grid for all Carbons except the Carbon number 7 (see example).
active-atoms
Specify atoms for the calculation of nuclear spin-rotation tensor.
- Input line
- Default
active-atoms:
[formatted-string]
active-atoms: all
active-atoms: H
active-atoms: 5, C, 1-3
convergence
Convergence threshold for the self-consistent procedure.
- Input line
- Default
convergence:
[real]
convergence: 1.0e-5
convergence: 1.0e-3
dmixing
Mixing parameter for the self-consistent procedure.
- Input line
- Default
dmixing:
[real]
dmixing: 1.0e0
dmixing: 0.2e0
maxiterations
Maximum number of iterations for the self-consistent procedure.
- Input line
- Default
maxiterations:
[integer]
maxiterations: 30
maxiterations: 20
Latest Publications
Relativistic attosecond time-resolved XAS in ReSpect (J.Phys.Chem.Lett)
Accurate XAS spectra with new (e)amfX2C Hamiltonians (J.Phys.Chem.A)
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu