Vibrations – Research Software for the Quantum-Chemical Calculation of Anharmonic Vibrational Spectra

• Applicant: Professor Dr. Christoph Jacob
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Software Engineering and Programming Languages
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 443177908

The quantum-chemical calculation of vibrational spectra and vibrational energy levels is of crucial importance in many areas of chemistry. This includes the interpretation of infrared and Raman spectra, the identification of structural information from the comparison of experimental and calculated spectra, and the inclusion of vibrational effects in the calculation of thermodynamic properties. While methods for such calculations within the harmonic approximation are available in all quantum-chemical program packages, many applications require the inclusion of anharmonic contributions. However, only few program packages are available for such anharmonic calculations of vibrational spectra. Because of the significant computational and methodological complexity such calculations are currently performed by only a few specialized research groups, even though there is a dire need in all areas of chemistry.The research software Vibrations that has been developed in my research group has the potential to close this gap. It provides a flexible open-source implementation of methods of anharmonic vibrational spectroscopy, with a focus on the efficient approximate treatment of anharmonicities in large molecules. In this project, we will follow established best practices of scientific software development to ensure the quality of Vibrations and to establish the possibility for the internal and external validation of the implemented methods. We will further establish standards for the archival of research data in anharmonic theoretical vibrational spectroscopy in order to ensure the reproducibility of computations. By improving the usability of Vibrations, we want to make it available to a broad user base of computational and experimental research groups from all areas of chemistry. Finally, by providing extensible development platform, Vibrations will allow researcher to explore new methods in anharmonic theoretical vibrational spectroscopy.

• DFG Programme: Research Grants