CD and UV spectra from Gaussian

Development
1

OK, following up on my request to add Gaussian NMR, CD and UV spectra manipulation and visualization, I am attaching detailed UV and CD write up with Gaussian output, input, x-y data of both UV and CD and a word file where all the details are give. This probably goes to Mr. Lonie himself…

Jonas

2

On Tue, May 5, 2009 at 7:23 PM, Jonas Baltrusaitis jasius_1@yahoo.com wrote:

OK, following up on my request to add Gaussian NMR, CD and UV spectra manipulation and visualization, I am attaching detailed UV and CD write up with Gaussian output, input, x-y data of both UV and CD and a word file where all the details are give. This probably goes to Mr. Lonie himself…

Thanks for the info – I’m just putting the finishing touches on the
NMR plots at the moment, hopefully we can get these in quickly too.

Dave

4

Excited State 1: Singlet-A 4.8803 eV 254.05 nm f=0.0062

OK, the important #s are the energy or wavelength of the excitation,
and the oscillator strength (the f=…). The oscillator strength is
proportional to the intensity.

 14 -> 17         0.10324
 15 -> 17        -0.18511
 16 -> 17         0.65766

These are particular coefficients of orbital transitions. This would
be useful for a “click on the graph” to show the orbitals involved in
the excitation.

Hope that helps,
-Geoff

6

what Geoff said… there is much more manipulation that can be done but to begin, energy vs oscillator strength would do. display and broaden those to a selected value

— On Sat, 8/1/09, Geoffrey Hutchison geoff@geoffhutchison.net wrote:

From: Geoffrey Hutchison geoff@geoffhutchison.net
Subject: Re: [Avogadro-devel] CD and UV spectra from Gaussian
To: “David C.Lonie” loniedavid@gmail.com
Cc: jasius_1@yahoo.com, avogadro-devel@lists.sourceforge.net
Date: Saturday, August 1, 2009, 10:46 AM

Excited
State 1: Singlet-A
4.8803 eV 254.05 nm f=0.0062

OK, the important #s are the energy or wavelength of the
excitation, and the oscillator strength (the f=…). The
oscillator strength is proportional to the intensity.

 14 -> 17

0.10324

 15 -> 17

-0.18511

 16 -> 17

0.65766

These are particular coefficients of orbital transitions.
This would be useful for a “click on the graph” to show the
orbitals involved in the excitation.

Hope that helps,
-Geoff

7

what’s orbital engine? and, yes, it would be uber cool to have orbitals involved in each transition involved

JOnas

— On Sat, 8/1/09, David C. Lonie loniedavid@gmail.com wrote:

From: David C. Lonie loniedavid@gmail.com
Subject: Re: [Avogadro-devel] CD and UV spectra from Gaussian
To: geoff.hutchison@gmail.com
Cc: jasius_1@yahoo.com, avogadro-devel@lists.sourceforge.net
Date: Saturday, August 1, 2009, 12:47 PM
From: Geoffrey Hutchison geoff.hutchison@gmail.com
Subject: Re: [Avogadro-devel] CD and UV spectra from
Gaussian
Date: Sat, 1 Aug 2009 13:46:53 -0400

Excited
State 1: Singlet-A
4.8803 eV 254.05 nm f=0.0062

OK, the important #s are the energy or wavelength of
the excitation,
and the oscillator strength (the f=…). The
oscillator strength is
proportional to the intensity.

 14 -> 17   

 0.10324

 15 -> 17   

-0.18511

 16 -> 17   

 0.65766

These are particular coefficients of orbital
transitions. This would
be useful for a “click on the graph” to show the
orbitals involved in
the excitation.

Ah, ok. So I just need to plot the 0.0062 vs 4.8803 eV (or
254.05
nm). Does the 0.0062 have units, or is it just an arbitrary
intensity?
I think either way I’ll probably end up just scaling them
to be relative
values.

I’d be happy to set up a “click on the graph” system if
someone who
know the orbital engine wants to set up a public selection
slot :wink:

Dave