field

Specify an applied external field.

  • Input block
  • Extended variant

    field:
    model: [string]
    amplitude: [real]
    direction: [x] [y] [z]

  • Default
  • none

  • Example
  • field: 
           model:      delta
           amplitude:  5.0e-3 
           direction:  1.0  0.0  0.0
    


mowindow

Enable the selective perturbation (SP) approach. By this, only certain molecular orbitals are perturbed by an applied external field.

  • Input block
  • Extended variant

    mowindow:
    occupied: [intial-mo-index] - [final-mo-index]
    virtual:  [intial-mo-index] - [final-mo-index]

  • Default
  • none

  • Example
  • mowindow:
             occupied:   4-6
    

    mowindow:
             occupied:   7-10
             virtual:   15-46
    


analysis

Enable the transition density matrix analysis (TDMA). By this, information about particular occupied-virtual MO-pairs involved in spectral transitions can be determined.

  • Input block
  • Extended variant

    analysis:
    occupied: [intial-mo-index] - [final-mo-index]
    virtual:  [intial-mo-index] - [final-mo-index]
    threshold: [real]

  • Default
  • none

  • Example
  • analysis:
             occupied:   8-10
             virtual:   11-25
             threshold: 1.0e-5 
    


spectroscopy

Specify the spectroscopy of interest.

  • Input line
  • spectroscopy: [string]
  • Default
  • none

  • Example
  • spectroscopy: eas

    spectroscopy: ecd

    spectroscopy: eas+ecd


time-steps

Define the time propagation details.

  • Input line
  • time-steps: [number-time-steps] x [time-step-length]
  • Default
  • none

  • Example
  • time-steps: 5000 x 0.05


solver

Specify the type of propagator used to solve the Liouville−von Neumann equation.

  • Input line
  • solver: [string]
  • Default
  • solver: magnus

  • Example
  • solver: magnus


maxiterations

Define the maximum number of micro-iterations (per time step) for the Magnus solver.

  • Input line
  • maxiterations: [integer]
  • Default
  • maxiterations: 8

  • Example
  • maxiterations: 5


convergence

Define the convergence threshold for the Magnus solver.

  • Input line
  • convergence: [real]
  • Default
  • convergence: 1.0e-07

  • Example
  • convergence: 1.0e-5


checkpoint

Define the frequency of data checkpointing during the time propagation.

  • Input line
  • checkpoint: [integer]
  • Default
  • checkpoint: 100

  • Example
  • checkpoint: 500


x2c-transformation

Specify if one-electron operators are X2C picture-change transformed.

  • Input line
  • x2c-transformation: [string]
  • Default
  • x2c-transformation: on

  • Example
  • x2c-transformation: off


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Our Contacts

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