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 São 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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