Calculating nonadiabatic couplings in terms of normal modes

Questions
#1

Hi all,

I am interested in calculating nonadiabatic couplings per mode for a given electronic transition. At the moment, my calculations are outputting the couplings for each atom in each xyz direction. I was wondering if there is instead an option to output the couplings for each ground-state vibrational mode.

Please let me know if this is an option (or something I can do myself) or if this is an unsound request, Thanks!

#2

I don’t think this option exists but a frequency calculation will provide the eigenvectors to convert from (mass-weighted) Cartesians to normal modes, and the nonadiabatic coupling vectors can be transformed in the same way.