Hello All,

I have aquery associated with the NBO analysis along with the $CHOOSE keyword.

I performed the following calculation using the $choose keyword in NBO analysis. The system was singlet and the input was straight forward.

""" #p pop=(nbo7read,savenbo) density=current scf=xqc method/basis F-anion bound system  -1 1  C                  1.40912000   -0.03512300    2.45828100  H                  3.17576400    1.08429200    2.97790400 ::: ::: :::  C                  1.88022300   -0.53099400    1.09761800  N                  1.71128500    0.25074400    0.00000000  H                  1.41574100    1.68877100    0.00000000  F                  1.28478700    2.70038300    0.00000000 $nbo bndidx $end $CHOOSE   LONE 16 1 33 1 ...... 52 4 END   BOND S 1 2 S 1 6 S 1 10 S 1 49 ...... S 33 34 END $END """"

Currently, I am trying to do the same type of calculation but considering F as an atom and hence the system is doublet with one unpaired electron. I would like to know if the following $choose function in $nbo is right.

"""

#p pop=(nbo7read,savenbo) density=current scf=xqc m062x def2tzvpp integral=grid=superfinegrid F -atom bound system 0 2  C                  1.40912000   -0.03512300    2.45828100  H                  3.17576400    1.08429200    2.97790400 ::: ::: :::  C                  1.88022300   -0.53099400    1.09761800  N                  1.71128500    0.25074400    0.00000000  H                  1.41574100    1.68877100    0.00000000  F                  1.28478700    2.70038300    0.00000000 $nbo bndidx $end $CHOOSE

ALPHA   LONE 16 1 33 1 ...... 52 4 END  # as four alpha electrons on F atom   BOND S 1 2 S 1 6 S 1 10 S 1 49 ...... S 33 34 END

BETA   LONE 16 1 33 1 ...... 52 3 END  # as three beta electrons on F atom

BOND S 1 2 S 1 6 S 1 10 S 1 49 ...... S 33 34 END $END

"""

Is it a correct way for the systems with unpaired electrons?

Your suggestions will be very helpful for me. Thank you for tour time.

Regards

Ranajit