Molecular Raman spectra can now be calculated online with MLatom on the XACS cloud computing platform* using a simple input file:

*As of 24 July 2024, only for GFN2-xTB and UAIQM with GFN2-xTB baseline.

You can find the frequencies and the corresponding intensities in the output file:

You can check out the online tutorial for the theoretical background of these calculations and find their sample input and output files.

 __________________________________________________________________________________________________________________________________

If you want to learn more about AI-enhanced computational chemistry, you can check out our new hands-on online mini-course, perfectly suitable for both beginners and experts wanting to upgrade their computational tools.