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

And another question on this topic: Is it possible to select orbitals by symmetry? In the version I am using now (14.2.15) I can adress the orbitals by their order in energy. $ mo 35 gives me the 35th orbital in the enery order. Is there also a possiblity to e.g. get the 35th orbital in

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

There is not a way to detect the point group of an MO. ​ -- Monitor Your Dynamic Infrastructure at Any Scale With Datadog! Get real-time metrics from all of your servers, apps and tools in one place. SourceForge users -

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:

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, 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 >

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

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

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