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 <[email protected]> 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, [email protected]
> wrote:
>
> > Message: 1
> > Date: Tue, 27 Oct 2009 18:38:58 -0500
> > From: Xavier Prat-Resina <[email protected]>
> > Subject: Re: [Jmol-users] Jmol displays NBOs in GAMESS and Gaussian
> > To: [email protected]
> > Message-ID:
> > <[email protected]>
> > 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>
> <http://xpr.chemeddl.org/%7Exavier/nbo/test2.html
> > >
> > Thanks for the help!!
> >
> > Xavier
>
> Dr. Jonathan H. Gutow
> Chemistry Department [email protected]
> 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
http://x.prat.resina.googlepages.com
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