Mod:Hunt Research Group/NBO7
Revision as of 21:52, 12 December 2024 by Irelie (talk | contribs) (→Running Population Analysis using NBO7 on the HPC)
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 generate CHelpG charges and reproduce the dipole moment, include the options chelpg,dipole
- The corresponding keyword for population analysis would be
- pop=(full,nbo7,chelpg,dipole)
