[ADF-LIST] UVVis for actinide complex

[Fedor Goumans]

Dear Sir/Madam,

I'm far from an expert on UV/VIS spectra of actinides, so I hope you 
will get some more insights on this from the list, but already some 
remarks here that may help you.
1. You could try the SAOP model potential which is often used for UV/VIS 
because it has the right asymptotic behavior.
2. Frozen cores can be used, but some of the HF integrals involving the 
frozen cores are incorrect. You may get away with using frozen cores for 
your UV/VIS spectrum. I suggest you try it for a small model system.
3. Most probably. Try perturbative SOC and self-consistent SOC for a 
small model system to check.
Note that the SOC treatment of open-shell systems is highly approximate 
however:
https://www.scm.com/doc/ADF/Input/Excitation_energies.html?highlight=open%20shell#highly-approximate-spin-orbit-coupled-excitation-energies-open-shell-molecule

Hope this helps,
Fedor

On 9/24/2017 5:31 AM, 浦宁 wrote:
>
>  Dear:
>
>  I want to simulate UV/Vis spectrum of open shell actinide complex. 
> This complex contains one Am(III) and a ligand (more than 90 atoms 
> with C H O N and S).
>
> I use PBE/TZ2P+small frozen core + scalar relativity, but the result 
> is not good.
>
>  1. Maybe pure functional is not suitable for excitation calculation?
>
> 2. I want to change for B3LYP, but in this case the frozen core cannot 
> be used, and it is time consuming. Moreover, SCF Convergence is a 
> problem. How can I solve this problem?
>
> 3. Does Spin-Orbital is very necessary for this system?
>
> 4. Does ADF has other better method for this system?
>
>                   Best Wished
>
>
>
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-- 
Dr. T. P. M. (Fedor) Goumans
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Software for Chemistry & Materials
Vrije Universiteit, FEW, Theoretical Chemistry
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