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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 can’t check it myself right now. The question is essentially if the software really generates cool orbitals for mcscf active space or it’s 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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