Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach

01 December 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We report the implementation of the analytical Hessian for the mechanochemical eXtended Hydrostatic Compression Force Field (X-HCFF) method in the Q-Chem program package. To verify the implementation, the analytical Hessian was compared with finite difference calculations. Additionally, we calculated the pressure dependency of all IR and Raman active vibrational modes of the Buckminsterfullerene and compared the results with experimental and theoretical data. Our implementation paves the way for analyses of geometric points on a pressure-deformed potential energy surface and provides a straightforward model to calculate the vibrational properties of molecules under high pressure.


High-Pressure Chemistry
Vibrational Spectra

Supplementary materials

Supplementary Material
Contains Supplementary Material with unscaled vibrational frequencies and the xyz files for all molecules discussed


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