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.


On Tue, Oct 27, 2009 at 7:29 PM, Jonathan Gutow <> wrote:
       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

On Oct 27, 2009, at 6:39 PM,

> Message: 1
> Date: Tue, 27 Oct 2009 18:38:58 -0500
> From: Xavier Prat-Resina <>
> Subject: Re: [Jmol-users] Jmol displays NBOs in GAMESS and Gaussian
> To:
> Message-ID:
>       <>
> 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.
> >
> Thanks for the help!!
> Xavier

                         Dr. Jonathan H. Gutow
Chemistry Department                       
UW-Oshkosh                                           Office:920-424-1326
800 Algoma Boulevard                                 FAX:920-424-2042
Oshkosh, WI 54901

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Xavier Prat-Resina
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