> I believe Avogadro 1.1.1 still has a bug regarding molecular dipole moments. > I don't have any examples right now, but at home I have performed some > calculations on a few diatomic molecules and If I remember correctly, using > the calculated bond length and partial charge provided by Avogadro, the > reported dipole moment is too small. Unless the dipole moment is calculated > in units other than
I saw your report, but I don't think this is a bug. Estimated dipole moments are corrected by a linear regression for Gasteiger charges to DFT dipole moments. I don't remember the correction factor. Moreover, there's considerable error in predicted dipole moments even using QM methods. I don't remember the error bars on the regression, but MOPAC has an error of ~ 1D: http://openmopac.net/PM7_accuracy/PM7_accuracy.html If you think there's something going on with the calculation.. please let me know. -Geoff ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
