Organizers: Bill Poirier (Texas Tech), Attila Császár (Eötvös Lorand U.), Jonathan Tennyson (University College London)
Location: MolSSI Headquarters, Blacksburg, Virginia
Dates: 14-15 November 2019
Increasingly, cutting edge molecular science has come to rely on large-scale international and interdisciplinary collaboration, shared infrastructure, and large multi-user facilities such as space telescopes and massively parallel supercomputers. These efforts, in turn, lead to massive amounts of data, which must be stored and distributed effectively to end users. However, this is not enough. It is also necessary to interpret the data properly, to characterize its various sources in terms of quality and self-consistency, and to standardize the formats used for its storage and presentation. Furthermore, each of the various user communities must have the tools necessary to easily and efficiently extract the information from the data that is most relevant for their them—and perhaps even direct access to the tools used to generate such data in the first place.
This workshop will address rovibrational molecular spectroscopy, and its myriad worldwide practitioners and beneficiaries. We hope to better integrate and standardize rovibrational molecular spectroscopy codes, so as to broaden their capabilities and extend their use across the various existing user communities. Specifically, we hope to develop a common syntax for rovibrational spectroscopy calculations, e.g., through the use of common file formats for both input (coordinate systems, basis sets, etc.) and output (rovibrational energy levels and wavefunctions, etc.). Once the new standards are adopted (and hopefully improved) by the rovibrational spectroscopy user communities, we will seek to incorporate a broader range of molecular quantum dynamics codes into the fold (both those developed by the PI/co-PIs themselves, as well as other code developers)—e.g., to compute absorption intensities, resonances, reactive scattering cross sections, wavepacket dynamics, etc.
A copy of the final report can be found HERE.
A copy of the MolSSI Rovibrational Molecular Spectroscopy Survey can be found HERE.