| 11:13:29 AM PDT - Wed, Oct 3rd 2012 |
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If you have a version of NBO, you can link it into NWChem and use it. See http://nwchemgit.github.io/index.php/Release61:Interface#NBO for more details.
Alternatively, you can generate an NBO file with the properties module, which you can read in with your NBO version. See http://nwchemgit.github.io/index.php/Release61:Properties for details.
Thanks,
Bert
Quote:Aggelos.avramopoulos Oct 3rd 9:42 amDear NWCHEM users,
I want to make a NBO and bond orsre analysis by using NWCHEM.
Is this possible? If yes how?
The best.
Aggelos |