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

[Scott M. <js...@ca...>]

Hi Paolo,

You can extract the excitation energies and oscillator strengths using
CCLIB<http://cclib.sourceforge.net/wiki/index.php/Main_Page>.
Uv-vis spectra can be created by fitting gaussian functions to the discrete
plot of oscillator strengths and excitation energies. A
paper<http://pubs.acs.org/doi/full/10.1021/ct100662n>by 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 <po...@gm...> 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.
>
>
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