[ADF-LIST] UVVis for actinide complex

浦宁 pn15 at mails.tsinghua.edu.cn
Sun Sep 24 05:31:13 CEST 2017


 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20170924/16b2e6e1/attachment-0001.html>

More information about the ADFlist mailing list