[Open Babel] UV-Vis inormation in .cml files

[paolo.posocco]

Hi everybody!
I'm an undergraduate italian student. I'm new in the field of computational
chemistry.

I would like to develop a UV-Vis spectra generator from Dalton output for my
thesis.

If i manage to use .cml filetype for input I could extent the script for a
lot of QC softwares.

I tried to convert a .log Gaussian output file containing UV-Vis information
in *.cml using openbabel to understand the structure of this information but
output doesn't contain any excitation energies and oscillator strengths.

I ask you if this feature is implemented or not and if I could achieve this
goal in another way.

Thank you.




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Re: [Open Babel] UV-Vis inormation in .cml files

[Scott McKechnie]

Hi Paolo,

You can extract the excitation energies and oscillator strengths using
CCLIB.
Uv-vis spectra can be created by fitting gaussian functions to the discrete
plot of oscillator strengths and excitation energies. A
paperby Caricato et al
mentions "simulated spectra obtained from the oscillator
strengths by adding Gaussian line shapes through the Harada-Nakanishi
equation".

Hope this helps,

Scott

On 25 March 2013 17:06, paolo.posocco  wrote:

> Hi everybody!
> I'm an undergraduate italian student. I'm new in the field of computational
> chemistry.
>
> I would like to develop a UV-Vis spectra generator from Dalton output for
> my
> thesis.
>
> If i manage to use .cml filetype for input I could extent the script for a
> lot of QC softwares.
>
> I tried to convert a .log Gaussian output file containing UV-Vis
> information
> in *.cml using openbabel to understand the structure of this information
> but
> output doesn't contain any excitation energies and oscillator strengths.
>
> I ask you if this feature is implemented or not and if I could achieve this
> goal in another way.
>
> Thank you.
>
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/UV-Vis-inormation-in-cml-files-tp4656102.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
> --
> Everyone hates slow websites. So do we.
> Make your web apps faster with AppDynamics
> Download AppDynamics Lite for free today:
> http://p.sf.net/sfu/appdyn_d2d_mar
> ___
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
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Everyone hates slow websites. So do we.
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