From: Victor Manuel Rosas-García <quimico69@ya...> - 2003-06-07 14:33:52
Is Jmol able to display the vector for the total dipole moment of a molecule?
I've seen the vectors in the animation of the vibrational modes, but I haven't
had any luck with the dipole moments.
Are there any plans to add this feature?
Victor M. Rosas García
Theoretical Chemistry Apprentice
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On Saturday 07 June 2003 16:33, Victor Manuel "Rosas-Garc=EDa" wrote:
> Is Jmol able to display the vector for the total dipole moment of a
> molecule? I've seen the vectors in the animation of the vibrational mod=
> but I haven't had any luck with the dipole moments.
> Are there any plans to add this feature?
Not at this moment, but it is very easy to add... Could you add this to t=
Feature Request list at our SourceForge project page?
To the developers:
- we already have display of vectors...
- a dipole is a vector with a length reflecting the dipole moment value
there are two possibilities:
1. a (QM) program calculated the dipole, and must be read from file
2. Jmol calculates the dipole, but then it should calculate partial atomi=
charges, and use those (instead of the real electron distribution) to=20
calculate the dipole and its direction...
Which one did you have in mind?