CCL:G: Example Gaussian 09 Input File for UV/Vis spectrum calculation

[Daniele Dondi <kaliumster{}gmail.com>]

You can try with TDDFT technique. Imagine to have a minimum optimized with B3LYP/6-31G(d). So, put that geometry in a single point calculation like this:

# td=(singlets,nstates=12) b3lyp/6-31g(d) scrf=(solvent=water)

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0 1
geometry here

in scrf use your preferred method and solvent.
Note that nstates=12 since Gaussian calculate all transitions including those forbidden having f=0. So usually nstates should be greater with respect to expected transitions. You can use gausssum to plot the UV but I suggest you also to open ouput with a text editor and look inside the output.

DD

2012/4/26 Christoher Kim ckim===deltacollege.edu <owner-chemistry-,-ccl.net>

Sent to CCL by: "Christoher  Kim" [ckim- -deltacollege.edu]
Hi All,

I have been doing some reading and web searching for an example Gaussian 09
input file that would allow me to calculate the UV/Vis spectrum for aqueous
solutions of transition metal complexes.  I would love a system that would give
me similar results for both experimental and calculated.

Any help or suggestions would be greatly appreciated.

I am quite new to all of this, so please me kind.

Thanks,
-Chris



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