Dear Jmol users,
I am trying to read molecular orbitals from Gaussian03 log files, but
nothing appears on the screen except the molecule. I thought that Jmol
has the ability to do such thing. Am I wrong ? Am I doing something wrong ?
I am trying version 10.9.83.
Generally with Gaussian log files there are several models that load. The
entire course of the calculation is there, but only the final model has
the MOs. My guess is that you are only looking at the first model. Try
right-clicking on the applet and look for "models 1/n" -- there should be
a list there. Select the LAST model. Then using the popup menu again, look
under "surfaces --> molecular orbitals" and see if they are there. If you
have vibrations as well, then I think the MOs are in the model just before
If this doesn't solve your problem, please send the log file to me offline
so I can look at it.
> Using Tomcat but need to do more? Need to support web services, security?
> Get stuff done quickly with pre-integrated technology to make your job
> Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
> Jmol-users mailing list
From: Bob Hanson <hansonr@st...> - 2006-10-31 00:16:32
You set all the lcaoCartoons translucent with
In addition, each of the lobes of an lcaoCartoon is its own "isosurface".
So individual lobes can be colored individually using
color $lcao_n_pza ....
color $lcao_n_pzb ....
where "n" is an atom number. So, for example,
color $lcao_3_pza translucent white
This generally takes some experimentation to find the right lobe.
While testing this, I see there was a bug in lcaoCartoons in relation to
display/hide. That is fixed now.
They should display/hide with atoms correctly in 10.9.88.
> Romuald POTEAU wrote:
>> I am creating tutorials about electronic structure of atoms and
>> molecules. May I suggest to add the translucent option to the remarkable
>> lcaocartoon ?