Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Dear Robert, Thanks for your mail. I now changed to version 14.2.15 and everything is working fine. Are you interested in the input file anyway to fix some bugs? Best regards, Daniel __ Dr. Daniel Friese Centre for Theoreti

Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Daniel, two suggestions: 1) Try 14.2 2) Send me the offending file so I can try that myself. On Tue, Sep 8, 2015 at 4:46 AM, Friese Daniel Henrik wrote: > Dear jmol users and developers, > > Yesterday I was really happy when I found out that I can plot molecular > orbitals in JMOL by just load

Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Daniel, By “second file” I only meant the file that is not working. Like Angel, I’m no expert on MO visualization, either. In version 14.3.16 of the Jmol app, the console shows (when reading Gaussian files) which model has the mo’s. For example, the console reads, upon loading a gaussian log

[Jmol-users] All JSmol loads disabled with "TypeError: getStackTrace(...) is undefined'

Hello, I have been using the same version of JSmol for a long while, and today I tried to open up a JSmol window in Firefox 40.0.3. To my surprise, the JSmol window didn't load, with no apparent explanation. The console says "TypeError: getStackTrace(...) is undefined". I upgraded to the latest JS

Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Hi Daniel I really have little experience with MO, but sometimes the file contains several "models" or "frames" and the info on MO are not in the first frame Try advancing to other frames (either by command like frame 2 or using the button bar in Jmol app) and then invoke the MO ---

Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Dear Matthew, Thank you for your reply. I do not use a second file. The command I am typing is $ jmol jmol ecd_camb3lyp_6hel.molden Then I get a jmol window with the structure. For a file for a molecule with similar size but without symmetry I can easily get the mos by typing e.g. $ mo 80 in

Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Daniel, Could it be the MO settings in your second file? The MO’s may be there, just hard to see. You may need to adjust the Jmol’s MO parameters in your second model that isn’t showing MO’s. MO documentation is here: http://chemapps.stolaf.edu/jmol/docs/index.htm?command=mo&ver=14.3.16_201

[Jmol-users] Plotting molecular orbitals with jmol from a molden input file: Problem with symmetry

Dear jmol users and developers, Yesterday I was really happy when I found out that I can plot molecular orbitals in JMOL by just loading a molden input file which is generated automatically by the Dalton program. Today I tried this for another molecule and it turned out to be that it did not wo