Thanks Jonathan,

I can always load first the nbocharges and copy them on the mulliken model. Right?
load myfile.out FILTER "NBOCharges";nbochg={1.2}.partialCharge.all; load file; {1.2}.partialCharge = nbochg;
Not very elegant though.
I was just wondering why the MOs wouldn't be available in the first load.

Xavier


On Tue, Oct 27, 2009 at 7:29 PM, Jonathan Gutow <gutow@uwosh.edu> wrote:
Xavier,
       I'm not sure we have a way to get at all those things
simultaneously.  The Mulliken (by default or Lowdin by request)
partial charges are loaded into Jmol from GAMESS files.  I think the
reader is pretty much exclusive for the NBO stuff, from what I
remember (Bob?).  I haven't worked on this since Spring and will have
to look back at the code.  I think things could be modified to allow
what you want, but we may have things set up so that it won't work at
present.

Jonathan
On Oct 27, 2009, at 6:39 PM, jmol-users-request@lists.sourceforge.net
wrote:

> Message: 1
> Date: Tue, 27 Oct 2009 18:38:58 -0500
> From: Xavier Prat-Resina <xavier@chem.wisc.edu>
> Subject: Re: [Jmol-users] Jmol displays NBOs in GAMESS and Gaussian
> To: jmol-users@lists.sourceforge.net
> Message-ID:
>       <980505e20910271638idefed64pb1f9ec272bd343e0@mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Thanks for the fast response Bob.
>
> I meant to have access to the NBO charges at the same time as the
> regular
> MOs,
> not the Natural Bond Orbitals.
> I'm using the same Gaussian file that contains a lot of information to
> display
> MOs, MEPs...etc and I prefer NBO charges rather than Mulliken.
>
> If I FILTER "NBOCharges NBO" I lose the MOs and the NBO charges are
> in frame
> 2 of
> the Gaussian file (in frame 1 charges are 0).
> On the other hand if I try something like FILTER "NBOCharges !NBO"
> I can display the MOs on frame 2 but I lose the NBOCharges and only
> Mulliken
> seem to be available.
>
> I've been testing this in the same h2so4_nbo.log file that it's
> available in
> the repository.
> http://xpr.chemeddl.org/~xavier/nbo/test2.html<http://xpr.chemeddl.org/%7Exavier/nbo/test2.html
> >
> Thanks for the help!!
>
> Xavier

                         Dr. Jonathan H. Gutow
Chemistry Department                                 gutow@uwosh.edu
UW-Oshkosh                                           Office:920-424-1326
800 Algoma Boulevard                                 FAX:920-424-2042
Oshkosh, WI 54901
                 http://www.uwosh.edu/facstaff/gutow






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--
Xavier Prat-Resina
Research Associate
Journal of Chemical Education and University of Wisconsin
209 N. Brooks St. Madison, WI  53715-1116

Tel: 608 8901702 // Fax: 608 2627145
e-mail: xavier ( ) chem.wisc.edu ; skype: xavierprat
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