The ExoMol project: Software for computing large molecular line lists

Abstract

The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars. The resulting line list can be huge: many contain 10 billion or more transitions. This software update considers changes made to our programs during the course of the project to allow for such calculations. This update considers three programs: {\sc Duo} which computed vibronic spectra for diatomics, {\sc DVR3D} which computes rotation-vibration spectra for triatomics, and {\sc TROVE} which computes rotation-vibration spectra for general polyatomic systems. Important updates in functionality include the calculation of quasibound (resonance) states and Landé $g$-factors by {\sc Duo} and the calculation of resonance states by {\sc DVR3D}. Significant algorithmic improvements are reported for both {\sc DVR3D} and {\sc TROVE}. All three programs are publically available from ccpforge.cse.rl.ac.uk. Future developments are also considered.

27 pages, 4 figure, 0 tables. Internat. J Quantum Chem (in press) Software News & Update article

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Cited by in corpus (7)

• Perspective: Accurate ro-vibrational calculations on small molecules
• Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approach
• ExoMol molecular line lists XIX: high accuracy computed hot line lists for H${}_2$${}^{18}$O and H${}_2$${}^{17}$O
• ExoMol line lists XXIV: A new hot line list for silicon monohydride, SiH
• Laboratory spectra of hot molecules: data needs for hot super-Earth exoplanets
• ExoMol line lists -- XXII. The rotation-vibration spectrum of silane up to 1200 K
• Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P${}_2$H${}_2$) and the deuterated species P${}_2$HD