Re: [Jmol-users] molecular dipoles

Let me start by repeating the original question: is there a way to get a numerical value of the dipole moment calculated by Jmol based on the partial charges in the file? Now back to spartan files (see below). If the spartan file is generated by double calculations the charge information

Re: [Jmol-users] molecular dipoles

Sorry -- deep-sixed this one. On Thu, Sep 11, 2014 at 1:43 PM, Pshemak Maslak n...@psu.edu wrote: Let me start by repeating the original question: is there a way to get a numerical value of the dipole moment calculated by Jmol based on the partial charges in the file? dipole molecular d

Re: [Jmol-users] molecular dipoles

Thank you. This was very educational! In the Interactive Script Documentation getProperty shapeInfo lists dipoles, but shapeInfo.txt example (http://chemapps.stolaf.edu/jmol/docs/misc/shapeInfo.txt) has no listing for dipoles, which confused me (I was looking for .dipole.obj[1] or

[Jmol-users] molecular dipoles

I have run into an issue with displaying molecular dipoles (and finding their values). mol2 file (with Mulliken partial charges) will not display (or calculate) the molecular dipole. /dipole molecular/ or /dipole calculate molecular/ do nothing (no error, no display of any kind) The MEP