The ExoMol project: Software for computing large molecular line lists

TL;DR

The ExoMol project provides software updates for calculating extensive molecular line lists crucial for studying hot astronomical bodies, with significant algorithmic improvements and new features for diatomic, triatomic, and polyatomic molecules.

Contribution

This paper details recent updates and improvements to the ExoMol software suite, enabling large-scale molecular line list calculations for diverse molecular systems.

Findings

Enhanced algorithms for DVR3D and TROVE programs.

New capabilities for calculating quasibound states and Landé g-factors.

Software is publicly available for broad scientific use.

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 Land\'e $g$-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.