Mod:Hunt Research Group/NBO7
Jump to navigation
Jump to search
Running Population Analysis using NBO7 on the HPC
- An interface to NBO version 7 is provided in Gaussian16
- To request a full Natural Bond Orbital analysis using NBO version 7, use NBO7 instead of NBO
- To produce CHelpG charges and reproduce the dipole moment, add the option chelpg,dipole
- The keyword for population analysis would then be
- pop=(full,nbo7,chelpg,dipole)
