Victor,
Bob Hanson who implemented the orbital calculations can speak to
this more precisely, but the short answer is that code needs to added
to make this work. There are two parts of the package that need to
be worked on:
1) The GAMESS log file reader (something I'm hoping to have a little
time for this spring).
2) The orbital calculation code will need to be changed to generate
NBO representations. Not being up on the literature, I have no idea
how involved that is.
So, you need to put in a feature request. And if you could offer
some help that would be wonderful. I use GAMESS, but have no
experience with NBOs. Thus it would be very useful if you could send
me a couple of files with NBO results in them (something simple like
O2 and H2O).
Jonathan
On Mar 26, 2009, at 7:15 AM, [email protected]
wrote:
> Message: 1
> Date: Wed, 25 Mar 2009 10:04:15 -0700 (PDT)
> From: Victor Manuel Rosas-Garcia <[email protected]>
> Subject: [Jmol-users] visualization of Natural Bond Orbitals?
> To: [email protected]
> Message-ID: <[email protected]>
> Content-Type: text/plain; charset=iso-8859-1
>
>
> Hello everybody,
>
> Is it possible to visualize NBOs obtained with GAMESS-US
> (recompiled with NBO 5)? I'm using Jmol 11.6.19
>
> I have a GAMESS output file with optimized orbitals and NBO output
> at the end. I've pored over the documentation, and I have found
> the use of FILTER, but it looks like I don't understand it, because
> it doesn't do much. I always get the same ol' orbitals.
>
> Victor M. Rosas Garc?a
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/faculty_staff/gutow/
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