Difference between revisions of "Mod:Hunt Research Group/NBO7"
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(Created page with "=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 versio...") |
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=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 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)''' | ::'''pop=(full,nbo7,chelpg,dipole)''' | ||
Revision as of 21:50, 12 December 2024
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)
