MOs are, like Gaussian, now associated with the model they are described
with in the file, not the first structure. In this case it isn't an issue,
but it can be when that first geometry is just an unoptimized input
geometry. If you just want model 2, use:
load h2so4_nbo.log 2 filter "nbocharges mo"
On Wed, Oct 28, 2009 at 7:24 AM, Xavier Prat-Resina <[email protected]>wrote:
> 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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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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