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Re: share pls your NBO experience

Pavlo Solntsev
pavlo.solntsev@gmail.com


With some experience, NBOs really useful for MCSCF. They may be not so cool if your symmetry >C1. The are also useful for description of bonding.

All based on my own experience.

Pavlo.


On Fri Sep 12 '14 1:07am, alex wrote
------------------------------------
>Dear NBO users,
>Would you please share your experience about NBO software? There is a special license required so I canít check it myself right now. The question is essentially if the software really generates cool orbitals for mcscf active space or itís just about the same quality as firefly ones?
>P.S. My systems consist of many big and anchored in space fragments with only a few orbitals of interest (enzymes).
>Thanks a lot!
>Alex

>


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