I am calculating vibrationally resolved spectra. I am following https://www.fc.up.pt/pessoas/mjramos/EMTCCM-2016/EMTCCM_MalgorzataBiczysko_3.pdf.
I have got a good result for HWHM=250. But even after changing the names of the chk files I am watching this,
Error: The Franck-Condon factor corresponding to the overlap integral
between both vibrational ground states is too small:
|