Leonardo,
___JmolVersion="13.1.9_dev"
new feature: MO [0.5 21 0.5 20] SQUARED
-- squares MO psi functions as it combines them.
see http://chemapps.stolaf.edu/jmol/Jmol-13.zip
Let me know if that is what you were talking about. I think it is.
VERY interesting result with
load c6h6.smol
mo [0.5 20 0.5 21] squared
This is the degenerate pair of HOMO orbitals. The result is a symmetric
electron density equivalent at each carbon.
Bob
On Wed, Nov 21, 2012 at 11:00 PM, Leonardo Matheus Marion Jorge <
[email protected]> wrote:
> A: I want to examine the excitons, using the approach of
>
> http://pubs.acs.org/doi/abs/10.1021/jz200472a
>
> to look at the spatial distribution of electron and hole.
>
> Thanks,
>
> Leonardo Jorge
> PhD Student, USP - Brazil
> Nanomol group
> http://nanomol.if.usp.br
>
> > Date: Wed, 21 Nov 2012 21:38:56 -0600
> > From: Robert Hanson <[email protected]>
> > Subject: Re: [Jmol-users] Molecular Orbitals squaring
> > To: "[email protected]"
> > <[email protected]>
> > Message-ID:
> > <
> caf_yuvw6+_g0jtzeysjotunjvk-0ssk4v9waklrg573l2pj...@mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Q: What is the physical significance of sum of squares of orbitals?
> > Electron density would be the square of the sum, not the sum of the
> > squares. Right?
> >
> > Bob
> >
> >
> > On Wed, Nov 21, 2012 at 9:22 PM, Leonardo Matheus Marion Jorge <
> > [email protected]> wrote:
> >
> >> Dear Jmol users,
> >>
> >> Can you please help me? I need to plot the weighted sum of the squares
> of
> >> Molecular Orbitals from a Molden output file.
> >>
> >> The first problem I had is that the code I used didn't add a space
> between
> >> the "(Atoms)" and "(Angs)" keywords, and Jmol was expecting that space
> >> (Molden gave no error). After adding that space by hand, I could open
> the
> >> file without problem in Jmol, and start plotting.
> >>
> >> I could easily plot a linear combination of Molecular orbitals, and them
> >> use the "squared" keyword to square the sum. But the square of the sum
> is
> >> not the sum of the squares, and I really need the later...
> >>
> >> I know this probably isn't a feature already existent, and I started
> >> looking at the code to see where I should modify to have the molecular
> >> orbitals squared before they are summed. What I found is that the
> >> modification would probably be on the quantum/MOCalculation.java, but
> >> couldn't pinpoint exactly what or where I need to change. I saw that
> there
> >> is a variable there called isElectronDensity, would setting it to true
> do
> >> what I want? Where is that variable set?
> >>
> >> Thanks for your time,
> >>
> >> Leonardo Jorge
> >> PhD Student, Universidade de S?o Paulo, Brazil
> >> Nanomol group http://nanomol.if.usp.br
> >>
> >>
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> >
> >
> > --
> > Robert M. Hanson
> > Larson-Anderson Professor of Chemistry
> > Chair, Chemistry Department
> > St. Olaf College
> > Northfield, MN
> > http://www.stolaf.edu/people/hansonr
> >
> >
> > If nature does not answer first what we want,
> > it is better to take what answer we get.
> >
> > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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