CCL:G: Visualize NLMOs from Gaussian output/checkpoint file

 Sent to CCL by: eger**theochem.tu-muenchen.de
 Well, I repeated the calculations with
 IOP=(6/73=1) POP=NBO for NBO output
 and
 IOP=(6/73=2) POP=NBO for NLMO output.
 Now I get two different cube files, which can be subtracted via cubman and
 the resulting difference cube file can be visualized e.g. in Gaussview.
 Thanks!
 >
 > Sent to CCL by: Wilhelm Eger [eger*o*theochem.tu-muenchen.de]
 > Dear all,
 >
 > In order to compare the shapes of a NLMO LP and its parent NBO in regard
 > to delocalization effects, I would like to extract both as a cube file
 >> from a Gaussian calculation.
 >
 > I know the actual procedure consisting of:
 >
 > Run the NBO calculation with the POP=(SaveNBOs) keyword.
 >
 > Transform the resulting checkpoint file to a formatted chechkpoint file
 > using formchk.
 >
 > Look at the end of the calculation output file and get the right
 > position of the desired NBO.
 >
 > Extract the NBO with
 >
 > cubegen 0 mo=X file.fchk MOX.cube -3 h
 >
 > and all other related with
 >
 > cubegen 0 mo=Y file.fchk MOY.cube -3 h MOX.cube
 >
 > to ensure the same dimensions.
 >
 > However, if I run the calculation with POP=(SaveNLMOs), and extract the
 > related MO, I get exactly the same cube files as for the NBO extraction
 > method (e.g. diff results zero). The Gaussian output tells me also of
 > NBOs being stored in the checkpoint file instead of NLMOs. Besides of
 > 'SaveNLMOs' I tried 'SaveMixed' and 'IOP=(6/7=3)', but still the same
 > result. Both G03 and G09 have been used. The desired NBO and NLMO must
 > be different due to significant delocalization of the parent NBO into
 > antibonds.
 >
 > Does anybody know how to reliably extract NLMOs to cube files?
 >
 > Thanks in advance.
 >
 > Regards,
 >
 > Wilhelm
 >
 > --
 >
 > Dr. Wilhelm Eger
 >
 > Theoretische Chemie
 > Department Chemie
 > Technische Universitaet Muenchen
 > Lichtenbergstr. 4
 > 85748 Garching
 >
 > Tel. 089/289-13605>
 >
 >