Ab initio calculations

The following software packages are used in the calculation of ExoMol linelists and can be found at the following links within CCPForge. A recent description of the ExoMol approach to calculating large molecular line lists is given in ref [1].

  • DVR3D, a code for calculating the rotation-vibration spectra of triatomic molecules.
  • Duo, for calculating the energy levels and spectra of diatomic molecules with coupled electronic states.
  • TROVE, a code for calculating rotation-vibration spectra for general polyatomic systems
  • GAIN-MPI: Gpu Accelerated INtensities is a standalone code used to accelerate the calculation of line strengths from TROVE wavefunctions by utilizing MPI and graphics processing units (GPUs).

[1] J. Tennyson and S. N. Yurchenko, "The ExoMol project: Software for computing large molecular line lists", International Journal of Quantum Chemistry 117, 92–103, (2017). [DOI: 10.1002/qua.25190][journal link][arXiv].

Utilities and tools

  • exocross is a Fortran code for calculating absorption cross sections from ExoMol linelists.
  • ExoMol_to_HITRAN, a Python code for converting data from ExoMol formatted-files to HITRAN .par format.