From: Victor M. Rosas-G. <qui...@ya...> - 2003-06-07 14:33:52
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Hello, 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? Thanx ===== Victor M. Rosas García Theoretical Chemistry Apprentice e-mail: qui...@ya... __________________________________ Do you Yahoo!? Yahoo! Calendar - Free online calendar with sync to Outlook(TM). http://calendar.yahoo.com |
From: E.L. W. (Egon) <eg...@sc...> - 2003-06-07 14:41:40
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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= es, > 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= he=20 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 To Victor, 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= c=20 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? kind regards, Egon |
From: Miguel <mt...@mt...> - 2003-06-07 15:08:38
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> - a dipole is a vector with a length reflecting the dipole moment value I can easily add this, but I need a simpler explanation and an example. Victor, can you assist me? Miguel |