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
    


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]

  • Default
  • dft-kernel:
      functional : from-scf
      type       : analytical
      skip       : False
    

  • Example
  • dft-kernel:
         functional : ALDA
         type       : analytical
    


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
  • Default is taken from the scf step of the calculation.

  • Example
  • eri:
       class:        ssss/abcd 
       threshold:    1.e-15
    


analysis

Analyze contributions from molecular orbitals to the paramagnetic part of the NMR shielding 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]

  • Default
  • analysis:
         analyze           : none
         xyz-values        : principal
         sort              : True
         occ-threshold     : 0.1
         vir-threshold     : 0.1
         energy-degeneracy : 1.0e-8
         output-digits     : 2
    

  • Example
  • analysis:
         analyze       : MO
         xyz-values    : diagonal
         sort          : False
         occ-threshold : 0.01
         vir-threshold : 0.01
    


diis

Specify setting of DIIS (direct inversion in the iterative subspace) scheme.

  • Input block
  • Short variant

    diis: [on/off]

    Extended variant

    diis:
    start: [integer]
    collect: [integer]
    maximum: [integer]

  • Default
  • diis:
      start   : 1
      collect : 3
      maximum : 30
    

  • Example
  • diis: on


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]
    ...

  • Default
  • Grid is taken from scf part of the calculation.

  • Example
  • grid: large

    grid:
         C: medium
         7: large
    


reference-atom

Specify the geometry index of the reference atom for the sscc calculation.

  • Input line
  • reference-atom: [integer]
  • Default
  • none

  • Example
  • reference-atom: 2


active-atoms

Specify atoms for the calculation of NMR shielding tensor.

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

  • Example
  • active-atoms: H

    active-atoms: 5, C, 1-3


print-level

Set the amount of information printed in the output file.


convergence

Convergence threshold for the self-consistent procedure.

  • Input line
  • convergence: [real]
  • Default
  • convergence: 1.0e-5

  • Example
  • convergence: 1.0e-3


dmixing

Mixing parameter for the self-consistent procedure.

  • Input line
  • dmixing: [real]
  • Default
  • dmixing: 1.0e0

  • Example
  • dmixing: 0.2e0


maxiterations

Maximum number of iterations for the self-consistent procedure.

  • Input line
  • maxiterations: [integer]
  • Default
  • maxiterations: 30

  • Example
  • maxiterations: 20


nc-model

Model for the charge distribution of nucleus.

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

  • Example
  • nc-model: gauss


nmm-model

Model for the magnetic moment distribution of nucleus.

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

  • Example
  • nmm-model: gauss


nuclear-spin

Orientation of the nuclear spin perturbation.

  • Input line
  • nuclear-spin: [string]
  • Default
  • nuclear-spin: xyz

  • Example
  • nuclear-spin: x


response-only

It allows to calculate only response molecular orbitals.

  • Input line
  • response-only: [Boolean]
  • Default
  • response-only: False

  • Example
  • response-only: True


Latest Posts


Our Contacts

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