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
>
> >
> 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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