dft-kernel

Set details of the DFT kernel.

  • Input block
  • Short variant

    dft-kernel: [functional]

    Extended variant

    dft-kernel:
    skip: [boolean]
    type: [formatted-string]
    functional: [functional]

  • 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
  • Short variant

    eri: [eri]

    Extended variant

    eri:
    class: [string]
    threshold: [real]
    acceleration: [string]

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

  • Example
  • eri: ri-j

    eri:
       class:        ssss/abcd 
       threshold:    1.e-15
       acceleration: ri-j
    


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]
    fix-occ-orbital: [integer]
    fix-vir-orbital: [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
         fix-occ-orbital   : 0
         fix-vir-orbital   : 0
    

  • 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


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 : 1.4048236
       2 : 0.8574382
       C : 1.4048236
    


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
    


auxbas

Specify atomic auxiliary basis sets.

  • Input block
  • Short variant

    auxbas: [basis-name]

    Extended variant

    auxbas:
    all: [basis-name]
    [element-symbol]: [basis-name]
    [element-index]: [basis-name]
    ...

  • Default
  • none

  • Example
  • In this example, auxiliary ucc-pvtz basis is assigned to all elements.

    auxbas: ucc-pvtz

    In this example, upc-2 basis is assigned to the 4th element (as specified in the input block "geometry") and dyall-vtz basis to all bromine atoms.

    auxbas:
       4:  upc-2
       Br: dyall-vtz
    


gauge

Options for solving the gauge origin problem.

  • Input line
  • gauge: [formatted-string]
  • Default
  • gauge: giao

  • Example
  • gauge: atom 2

    gauge: center-of-mass


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


magnetic-field

Orientation of the external magnetic field perturbation.

  • Input line
  • magnetic-field: [string]
  • Default
  • magnetic-field: xyz

  • Example
  • magnetic-field: x


response-only

It allows to calculate only response molecular orbitals.

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

  • Example
  • response-only: True


contribution

Calculate selected contribution to the NMR shielding tensor within four-component CGO method.

  • Input line
  • contribution: [string]
  • Default
  • contribution: all

  • Example
  • contribution: L;PSO

    contribution: S;FC


spin-orbit

Calculate the spin-orbit contribution to the non-relativistic NMR shielding tensor within CGO method.

  • Input line
  • spin-orbit: [boolean]
  • Default
  • spin-orbit: False

  • Example
  • spin-orbit: True


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UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
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