natural orbitals
Just Got Here
8:28:49 AM PDT - Mon, Apr 8th 2013
Hi,

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

Cheers,
Adam

Forum Vet
1:08:59 PM PDT - Mon, Apr 8th 2013
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

Clicked A Few Times
8:59:19 AM PDT - Sat, Apr 27th 2013
What about Natural transition orbitals?
Is it possible to obtain them?

I think they are not a part of NBO.

thanks,
Alexandr.

Forum Vet
9:12:20 AM PDT - Tue, Apr 30th 2013
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.

Clicked A Few Times
3:21:31 AM PDT - Wed, May 29th 2013
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

Clicked A Few Times
7:13:52 AM PST - Tue, Feb 11th 2014
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.


Forum >> NWChem's corner >> NWChem functionality