natural orbitals

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Hi,

is it possible to generate UKS natural orbitals with NWChem 6.1?

Cheers,
Adam
Edited On 8:29:11 AM PDT - Mon, Apr 8th 2013 by Adam.k

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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NBO
You can generate natural orbitals with the NBO interface. If you have NBO you can compile it into NWChem and you can do the normal NBO analysis.

Bert

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What about Natural transition orbitals?
Is it possible to obtain them?

I think they are not a part of NBO.

thanks,
Alexandr.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Don't know the answer to that. we do not have natural transition orbitals in the code right now. If someone is interested in implementing them in the open-source NWChem we would be welcoming this person to our consortium.

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plot atomic orbitals
Dear NWChem users and developers,
I would need to plot the atomic orbitals on each atom of the examined molecule.
Is there a simple way to do this?
Thank you

Regards
Alessandro Chiesa

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A little late for the answer but:

Chemissian is pretty useful in analysing NWChem Output Files. You have to use the new Version 4 though! It also supports NTOs.


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