CCL:G: Visualize NLMOs from Gaussian output/checkpoint file
- From: eger _ theochem.tu-muenchen.de
- Subject: CCL:G: Visualize NLMOs from Gaussian output/checkpoint
- Date: Fri, 6 Apr 2012 11:05:54 +0200
Sent to CCL by: eger**theochem.tu-muenchen.de
Well, I repeated the calculations with
IOP=(6/73=1) POP=NBO for NBO output
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.
> 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
> Does anybody know how to reliably extract NLMOs to cube files?
> Thanks in advance.
> Dr. Wilhelm Eger
> Theoretische Chemie
> Department Chemie
> Technische Universitaet Muenchen
> Lichtenbergstr. 4
> 85748 Garching
> Tel. 089/289-13605>