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 [2].
  • Duo, for calculating the energy levels and spectra of diatomic molecules with coupled electronic states [3].
  • TROVE, a code for calculating rotation-vibration spectra for general polyatomic systems [4]. 
  • 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) [5].

Utilities and tools

  • exocross is a Fortran code for calculating absorption cross sections from ExoMol linelists [6].
  • ExoMol_to_HITRAN, a Python code for converting data from ExoMol formatted-files to HITRAN .par format.
  • ExoMol BiBTeX library on github. 

[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].
[2] J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov, "DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules", Computer Physics Communications 163, 85-116 (2004). [journal link]
[3] S. N. Yurchenko, L.Lodi, J. Tennyson, A.V. Stolyarov, "Duo: A general program for calculating spectra of diatomic molecules", Computer Physics Communications 202, 262-275 (2016). [journal link][arxiv]
[4] S.N. Yurchenko, W. Thiel, P. Jensen, "Theoretical {ROV}ibrational {E}nergies ({TROVE}): {A} robust numerical approach to the calculation of rovibrational energies for polyatomic molecules" Journal of Molecular Spectroscopy 245, 126-140 (2007) [journal link].
[5] A.F., Al-Refaie, S.N. Yurchenko, J. Tennyson, "GPU Accelerated INtensities MPI (GAIN-MPI): A new method of computing Einstein-A coefficients", Computer Physics Communications 214, 216-224 (2017). [link to article][GAIN-MPI]
[6] S.N. Yurchenko, A.F. Al-Refaie, J.Tennyson, "ExoCross: A general program for generating spectra  from molecular line lists", Astronomy and Astrophysics, In press (2018). [journal link][arxiv]