Tag Archives: list

List of fit parameters: New commands in ‘Actions’ submenu

We have added some new commands in the submenu ‘Actions’ which turned out to be practical when fitting many oscillators of organic materials in the infrared.

  • Set active material: Type in the name of a material (must be present in the list of materials) in order to select it for the actions below.
  • Select all parameters: Select all parameters of the active material as fit parameters.
  • Select oscillators: Selects all oscillator parameters of the active material as fit parameters. This is useful while adjusting models for organic materials in the infrared which may may have many oscillators. Manual parameter selection is tedious in such a case. Please note that for Kim oscillators (which are very much recommended) the parameter ‘Gauss-Lorentz switch’ is not selected since we found that in almost all cases absorption bands have a Gaussian line shape which is the default setting of Kim oscillators.
  • Select oscillator strengths: Selects all oscillator strengths of the active material as fit parameters.