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share pls your NBO experience
alex
yakovenko.alexander@gmail.com
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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Fri Sep 12 '14 1:07am
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