[adf-list] uvvis for actinide complex

宁普 pn15在mails.tsinghua.edu.cn.
星期一9月25日17:34:30 Cest 2017

Dear Fedor:

Thanks a lot for your precious and detailed suggestions. I will have a try for my system.

Best Wishes

Ning Pu

发件人:"Fedor Goumans" <goumans at scm.com>
发送时间:2017-09-25 22:57:20 (星期一)
收件人: adflist at scm.com
主题: Re:  [adf-list] uvvis for actinide complex 

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:

Hope this helps,

On 9/24/2017 5:31 AM, 浦宁 wrote:


 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
Business Developer
 化学软件 & Materials
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
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