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 introduced in Kadek et al. PCCP 17, 22566 (2015). SP enables to represent the perturbation and response operators only in selected molecular orbitals, allowing thus to address a specific spectral region in RT-TDSCF simulations, as well as to eliminate nonphysical excitations that are artifacts of the finite basis representation. This keyword is very important for core-level spectroscopies.

  • 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) introduced in Repisky et al. JCTC 11, 980 (2015). TDMA enables to perform the orbital analysis of spectral transitions in RT-TDSCF simulations.

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