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

振动谱和振动能级的量子化学计算在化学的许多领域具有至关重要的意义。这包括红外光谱和拉曼光谱的解释，从实验光谱和计算光谱的比较中识别结构信息，以及在热力学性质的计算中包含振动效应。虽然在所有量子化学程序包中都可以使用调和近似内的这种计算方法，但许多应用需要包含非调和贡献。然而，用于这种振动谱非调和计算的程序包很少。由于计算和方法的复杂性，这种计算目前只有少数专门的研究小组进行，尽管在化学的所有领域都迫切需要。我的研究小组开发的研究软件“振动”有可能缩小这一差距。它提供了一个灵活的非谐波振动光谱方法的开源实现，重点是大分子中非谐波的有效近似处理。在本项目中，我们将遵循科学软件开发的既定最佳实践，以确保振动的质量，并为所实施方法的内部和外部验证建立可能性。我们将进一步建立非谐波理论振动光谱研究数据的存档标准，以保证计算的可重复性。通过改进Vibrations（震动）的可用性，我们希望它能提供给来自化学各个领域的计算和实验研究小组的广泛用户群。最后，通过提供可扩展的开发平台，振动将允许研究人员探索非谐波理论振动光谱学的新方法。

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.