1. Prerequisites

  • SPECTRA account (free). This is required to create custom gas mixtures (required) and use the batch mode (optional).

2. Create the custom us76_u86_4 mixture in SPECTRA

  • Login to your SPECTRA account

  • Go to Gas mixtures > Gas mixtures

  • In Origin of the mixture, select User-defined

  • Hit Create mixture

  • In Title, enter us76_u86_4

  • In the Mixing ratio table, enter the following molecules and volume share values (for each molecule, select the standard mixture of isotopologues):

    • N2: 0.78084

    • O2: 0.209476

    • CO2: 0.000314

    • CH4: 0.000002

  • Check the Consider Lenv and Pshift box

  • In Normalization of volume share values, select Leave unchanged

  • Hit the Save button

3. Launch simulations

  • Go to the simulation launch page

  • Login to your SPECTRA account

  • Fill the simulation form with the inputs from the inputs.json file

  • Hit Start simulation

  • When the simulation is done, go to the results page and download the results file.