From owner-chemistry@ccl.net Sun May 29 10:02:00 2022
From: "Henrique Castro henriquecsj ~~ outlook.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Magnetism and luminescence for large lanthanide clusters
Message-Id: <-54715-220529091522-27371-nZr5/gNFQkawAxxOPXdY+A-$-server.ccl.net>
X-Original-From: "Henrique  Castro" <henriquecsj#outlook.com>
Date: Sun, 29 May 2022 09:15:20 -0400


Sent to CCL by: "Henrique  Castro" [henriquecsj]*[outlook.com]
During my masters and my PhD, I was working mostly with Single-Ion Magnets and 
small Single-Molecule Magnets (at most 2 transition metals or lanthanides). 
With such systems I was able to calculate broken-symmetries, CASSCF+NEVPT2, 
CCSD(T) with DLPNO and ask for some pretty fancy stuff that the ORCA software 
makes possible at a small cost.

Now the group is exploring new areas and the first large lanthanide clusters 
are in the queue to see if we can calculate something interesting. The new 
systems are much larger than what Ive dealt with before (> 255 atoms) with 
molecules containing 15 and even 20 lanthanides (Eu, Sm, Gd, Dy). Even a 
single-point is taking weeks.

So, Id like to ask for your advice on how it is possible (if possible at all) 
to deal with such systems in a reasonable computational level for magnetism and 
luminescence. Is there a way to consider relativistic effects and use 
multireference methods with such monsters? Maybe this is something that I cant 
reach using ORCA but is there a software that can deal with it?

Thanks for your comments.