Calculation of the anharmonic IR spectra of H+(H2O)21

This project presents the calculated anharmonic IR spectra of the magic number H+(H2O)21 cluster by using EE-GMF and VQDPT2 methods.

The input and output files for the anharmonic IR spectra calculation by the VQDPT2 method are shown in the "IR_input" and "IR_output" directory.