Hello everyone,
I am trying to do vibrational analysis for gas phase system. I am following the tutorial" Computing Bulk Phase Vibrational Spectra with CP2k and TRAVIS (2018)". Initially i have done massive equilibration of methanol system for 6000 steps. After that i have done production run for 60000 steps and compute the volumetric electron density along the production run trajectory. Then, i compressed the volumetric trajectory in Gaussian Cube file format to bqb format using bqbtool. Unfortunately, when I call it in travis software, travis recognizes 5 types of molecule (CH4O, CH3O, H2, C2H6O2, C2H6O). Would you please guide me why travis recognizes more than one type CH4O molecule?
Please help me on this.
Thanks.