[ADF-LIST] UVVis for actinide complex
浦宁 pn15 at mails.tsinghua.edu.cnSun Sep 24 05:31:13 CEST 2017
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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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.scm.com/pipermail/adflist/attachments/20170924/16b2e6e1/attachment-0001.html>
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