From owner-chemistry@ccl.net Mon May 30 06:15:01 2022 From: "Neese, Frank neese%a%kofo.mpg.de" To: CCL Subject: CCL: Magnetism and luminescence for large lanthanide clusters Message-Id: <-54716-220530061227-30362-V8JH3SUPrV32opiEGI462Q(!)server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_297D12C8-8BC2-461B-B1EE-4740CFABC0CA"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Mon, 30 May 2022 10:12:18 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese : kofo.mpg.de] --Apple-Mail=_297D12C8-8BC2-461B-B1EE-4740CFABC0CA Content-Type: multipart/alternative; boundary="Apple-Mail=_ADCF9922-004C-44FF-8392-36FAAF50D72B" --Apple-Mail=_ADCF9922-004C-44FF-8392-36FAAF50D72B Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Henrique,=20 It would be helpful to know what type of calculation you want to do?=20 And it would be helpful what you tried so far. Have you used all the = tricks that ORCA has to offer?=20 250 atoms as such should not be such a big problem (if your computer is = powerful enough of course), even for CASSCF. But then - if you want all = d- and f-orbitals of 20 lanthanide ions in the active space and ask four = a few thousand roots, that=E2=80=99s a different story.=20 The ORCA forum is usually helpful.=20 Best wishes, Frank=20 Subject: CCL: Magnetism and luminescence for large lanthanide = clusters Date: Sun, 29 May 2022 09:15:20 -0400 > From: Henrique Castro henriquecsj ~~ outlook.com = Reply-To: CCL Subscribers = To: Riplinger, Christoph = 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. --Apple-Mail=_ADCF9922-004C-44FF-8392-36FAAF50D72B Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Dear Henrique, 

It would be helpful to = know what type of calculation you want to = do? 

And it = would be helpful what you tried so far. Have you used all the tricks = that ORCA has to offer? 

250 atoms as such should not be such a big = problem (if your computer is powerful enough of course), even = for CASSCF. But then - if you want all d- and f-orbitals of 20 lanthanide = ions in the active space and ask four a few thousand roots, that=E2=80=99s= a different story. 

The ORCA = forum is usually helpful. 

Best = wishes,
Frank 


<= tr class=3D"">


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.


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nrYRt3c+xRl/VnSgwDcV2d4hh9efsctzZOH9wv6omqpkPyNbYTIb9aZ9RrgolpcWtHj2QCS6MBVT csVsoPrWEv4Nb0Mx6alOFVzAUESh/0DTpCJPNBsPtebj3dzUMKtUQP4XSj0Suc3Ijn3w2jZkJfxu BrgjrI5mhj09sH1/68Nk/A3PyOC5AAAAAAAA --Apple-Mail=_297D12C8-8BC2-461B-B1EE-4740CFABC0CA-- From owner-chemistry@ccl.net Mon May 30 11:51:01 2022 From: "Christoph Riplinger riplinger^faccts.de" To: CCL Subject: CCL: Magnetism and luminescence for large lanthanide clusters Message-Id: <-54717-220530065732-19012-Yo4JZNJjpVlKpH1IjF3U8g*|*server.ccl.net> X-Original-From: Christoph Riplinger Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 30 May 2022 12:57:23 +0200 MIME-Version: 1.0 Sent to CCL by: Christoph Riplinger [riplinger-#-faccts.de] Dear Henrique, great to hear that ORCA has proven useful for your single-molecule magnet research already. I think you should be able to use ORCA also for your new use case. Maybe you have to use some features that you have not yet been aware of before. Some suggestions / questions: * Are you already using ORCA 5? If not, I strongly suggest to upgrade to ORCA 5.0.3 - which is way more efficient and robust in terms of speed and accuracy compared to previous versions. * Why is it taking too long? Is the calculation not converging, or is each cycle just too slow? Is our TRAH solver activated in your calculations? (We tested it for metallic clusters for which it worked well. If you still run into convergence problems, best to post the details in the ORCA forum.) * Are you using pseudopotentials already (at least for geometry optimization)? They are implemented for lanthanides (and heavier elements). They are already switched on by default for the def2 basis sets. For other basis sets it depends. * You could use non-hybrid DFT as a guess for a CASSCF calculation. If your system is too large (depending on the method you are using, that is 10k-20k basis functions), maybe have a look at the following: * You could use ORCA's new multiscale features. I could imagine that ORCA's QM/R2SCAN-3C, or, if the system is much too large, QM/XTB, could be useful for your use case (both available also for lanthanides). Please have a look at our multiscale tutorials: https://www.orcasoftware.de/tutorials_orca/multi/basics.html . * You could use smaller basis sets or larger ECPs for less important parts of the molecule. Do you already know about ORCA's new FragBasis capabilities? You can assign basis sets, ECPs, etc. to entire fragments (see "Assigning Basis Sets and ECPs to Fragments" in the ORCA manual) which can be conveniently defined as described in "Fragment Specification" in the ORCA manual. * For DLPNO-CCSD(T) calculations you can use the DLPNO-multilevel implementation (which can also be combined with the multiscale feature). * If you are using DLPNO-CCSD(T) or CASSCF, you have to switch on RIJCOSX explicitly by using !RIJCOSX . * With respect to magnetism / SOC you should also have a look at our SOC tutorial - which is written for TDDFT, but you can also apply the same to CASSCF: https://www.orcasoftware.de/tutorials_orca/spec/SOC.html. Hope that helps, Christoph On 29.05.22 15:15, Henrique Castro henriquecsj ~~ outlook.com wrote: > 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.> > -- FAccTs GmbH Rolandstrasse 67, 50677 Köln Amtsgericht Köln HRB 88406 Geschäftsführer: Dr. Christoph Riplinger https://www.faccts.de | https://twitter.com/faccts_orca
Subject:CCL: Magnetism and luminescence = for large lanthanide clusters
Date: Sun, 29 May 2022 09:15:20 = -0400
From: Henrique = Castro henriquecsj ~~ outlook.com <owner-chemistry-#-ccl.net>
Reply-To:CCL = Subscribers <chemistry-#-ccl.net>
To: Riplinger, Christoph =  <cr-#-faccts.de>