[ADF-LIST] UVVis for actinide complex

Erik van Lenthe vanlenthe at scm.com
Wed Sep 27 10:31:10 CEST 2017

Dear All,

Remark:
One can not do perturbative SOC for excitations of an open shell ground 
state with ADF.

Best regards,
Erik van Lenthe
SCM
> 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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>
>
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