From owner-chemistry@ccl.net Tue Nov 24 09:36:00 2020 From: "Lenka Kubickova kubickol+/-fzu.cz" To: CCL Subject: CCL:G: Question: Computational tools for magnetic studies Message-Id: <-54228-201124093416-11137-Az9nCxuR2YfU7EFZVDZI0g:_:server.ccl.net> X-Original-From: "Lenka Kubickova" Date: Tue, 24 Nov 2020 09:34:11 -0500 Sent to CCL by: "Lenka Kubickova" [kubickol.~!~.fzu.cz] Dear all, first, I would like to cordially thank all of you who have helped me with my previous question on some troubles with computing the "low-spin" or intermediate-spin antiferromagnetic complex in Gaussian. Actually, this time I would like to dare to ask a more general question. What are - according to your opinion and experience - the best software tools for computing parameters relevant for the analysis of the magnetic behavior of examined compounds? The topics that I would be interested in most are - parameters relevant for spin Hamiltonian of organometallic complexes (mononuclear to small metal clusters) - exchange coupling constant, crystal field parameters and zero-field splitting, orbital moment and spin-orbit coupling, Dzyaloshinski-Moriya interaction, etc. - direction of magnetic moment at the metal sites (canting, frustration, fluctuations), both in organometallic complexes and periodic solid-state materials - calculating EPR, Mssbauer and (metal) NMR parameters I am sorry for a question with such a broad scope (...and sincerely hoping that I will not trigger a war with it...). I am still a newbie in the field and keep searching for the best direction to follow and allocate the energy in the next years. Many thanks in advance, best wishes to all Lenka From owner-chemistry@ccl.net Tue Nov 24 16:09:00 2020 From: "Henrique C. S. Junior henriquecsj * gmail.com" To: CCL Subject: CCL:G: Question: Computational tools for magnetic studies Message-Id: <-54229-201124142505-11077-vh61q0aieRsroJAB2dY4Vg-.-server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_FR1P152MB31487CBDA7C89D4758459494BFFB0FR1P152MB3148LAMP_" Date: Tue, 24 Nov 2020 19:24:53 +0000 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj _ gmail.com] --_000_FR1P152MB31487CBDA7C89D4758459494BFFB0FR1P152MB3148LAMP_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi, Lenka, I would recommend the use of ORCA[1] software for your studies on magnetism= . The software comes packaged with several routines to deal with what you d= escribed, the ORCA forum is friendly and the 1000s of manual pages are full= of examples. [1] - https://orcaforum.kofo.mpg.de -- Henrique C. S. Junior ________________________________ > From: owner-chemistry+henriquecsj=3D=3Dgmail.com!=!ccl.net on behalf of Lenka Kubickova kubickol+/-= fzu.cz Sent: Tuesday, November 24, 2020 11:34 To: Silva Junior, Henrique Castro Subject: CCL:G: Question: Computational tools for magnetic studies Sent to CCL by: "Lenka Kubickova" [kubickol.!=!.fzu.cz] Dear all, first, I would like to cordially thank all of you who have helped me with my previous question on some troubles with computing the "low-spin" or intermediate-spin antiferromagnetic complex in Gaussian. Actually, this time I would like to dare to ask a more general question. What are - according to your opinion and experience - the best software tools for computing parameters relevant for the analysis of the magnetic behavior of examined compounds? The topics that I would be interested in most are - parameters relevant for spin Hamiltonian of organometallic complexes (mononuclear to small metal clusters) - exchange coupling constant, crystal field parameters and zero-field splitting, orbital moment and spin-orbit coupling, Dzyaloshinski-Moriya interaction, etc. - direction of magnetic moment at the metal sites (canting, frustration, fluctuations), both in organometallic complexes and periodic solid-state materials - calculating EPR, Mssbauer and (metal) NMR parameters I am sorry for a question with such a broad scope (...and sincerely hoping that I will not trigger a war with it...). I am still a newbie in the field and keep searching for the best direction to follow and allocate the energy in the next years. Many thanks in advance, best wishes to all Lenka -=3D This is automatically added to each message by the mailing script =3D-https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fww= w.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&data=3D04%7C01%7C%7Cf0b21c= 9f43ff41343ff008d890978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637= 418327678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzI= iLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3DWjKrd9v0yjrXAggPyaAjbGC5= L8NYo7nqqhOWqPKPjvY%3D&reserved=3D0https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fww= w.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&data=3D04%7C01%7C%7Cf0b21c= 9f43ff41343ff008d890978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637= 418327678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzI= iLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3DWjKrd9v0yjrXAggPyaAjbGC5= L8NYo7nqqhOWqPKPjvY%3D&reserved=3D0https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fww= w.ccl.net%2Fchemistry%2Fsub_unsub.shtml&data=3D04%7C01%7C%7Cf0b21c9f43f= f41343ff008d890978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C63741832= 7678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJB= TiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3D%2Fwf969AIWMQAuPXuouyQsvDPOqW= 7CDfPkqCJwjCnoU8%3D&reserved=3D0 Before posting, check wait time at: https://eur06.safelinks.protection.outl= ook.com/?url=3Dhttp%3A%2F%2Fwww.ccl.net%2F&data=3D04%7C01%7C%7Cf0b21c9f= 43ff41343ff008d890978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C63741= 8327678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiL= CJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3DbWJ%2FIuu2fQQ5rzKu2rdGIl2H= wU0ANMmEia%2F9vNZtbxI%3D&reserved=3D0 Job: https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww= .ccl.net%2Fjobs&data=3D04%7C01%7C%7Cf0b21c9f43ff41343ff008d890978108%7C= 84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637418327678494123%7CUnknown%7CT= WFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%= 3D%7C1000&sdata=3DHAhrmXrGmsXZjyinssYTYJIR1SjPdVS17TRFj89AfLM%3D&re= served=3D0 Conferences: https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%= 2F%2Fserver.ccl.net%2Fchemistry%2Fannouncements%2Fconferences%2F&data= =3D04%7C01%7C%7Cf0b21c9f43ff41343ff008d890978108%7C84df9e7fe9f640afb435aaaa= aaaaaaaa%7C1%7C0%7C637418327678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wL= jAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3Dx%= 2Fv2kY2%2FtYWmBv4RpTJ0LDysYDKJ0el1XapBZczTA%2B4%3D&reserved=3D0 Search Messages: https://eur06.safelinks.protection.outlook.com/?url=3Dhttp= %3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsearchccl%2Findex.shtml&data=3D04%7C= 01%7C%7Cf0b21c9f43ff41343ff008d890978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa= %7C1%7C0%7C637418327678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiL= CJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3Dx3neoCnh31= 2fxmB09j%2FGn63DZi3LDk%2Fl9iYzi8u%2FORU%3D&reserved=3D0https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fww= w.ccl.net%2Fspammers.txt&data=3D04%7C01%7C%7Cf0b21c9f43ff41343ff008d890= 978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637418327678494123%7CUn= known%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJ= XVCI6Mn0%3D%7C1000&sdata=3DwwEVvZwO%2BciZIIS5%2B%2BVBu%2BthMCMg8YdlKs78= LL2B9VU%3D&reserved=3D0 RTFI: https://eur06.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fww= w.ccl.net%2Fchemistry%2Faboutccl%2Finstructions%2F&data=3D04%7C01%7C%7C= f0b21c9f43ff41343ff008d890978108%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0= %7C637418327678494123%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV= 2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=3DghaK79ncXGNE6o%2Bg= EucCpLQhXVq8Hhyfr4vyuul8OtE%3D&reserved=3D0 --_000_FR1P152MB31487CBDA7C89D4758459494BFFB0FR1P152MB3148LAMP_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi, Lenka, <= /span>

I would recommend the use of= ORCA[1] software for your studies on magnetism. The software comes package= d with several routines to deal with what you described, the ORCA forum is = friendly and the 1000s of manual pages are full of examples. 

 

[1] - https://orcaforum.kofo.mpg.= de 

 



--
= Henrique C. S. Junior
From: owner-chemistry+henri= quecsj=3D=3Dgmail.com!=!ccl.net <owner-chemistry+henriquecsj=3D=3Dgmail.co= m!=!ccl.net> on behalf of Lenka Kubickova kubickol+/-fzu.cz <owner-chemistry!=!ccl.net>
Sent: Tuesday, November 24, 2020 11:34
To: Silva Junior, Henrique Castro <henriquecsj!=!gmail.com= >
Subject: CCL:G: Question: Computational tools for magnetic studies
 

Sent to CCL by: "Lenka  Kubickova" [kubickol.!=!.fzu.cz]
Dear all,

first, I would like to cordially thank all of you who have helped me with <= br> my previous question on some troubles with computing the "low-spin&quo= t; or
intermediate-spin antiferromagnetic complex in Gaussian.

Actually, this time I would like to dare to ask a more general question. What are - according to your opinion and experience - the best software tools for computing parameters relevant for the analysis of the magnetic behavior of examined compounds?

The topics that I would be interested in most are
- parameters relevant for spin Hamiltonian of organometallic complexes
(mononuclear to small metal clusters) - exchange coupling constant,
crystal field parameters and zero-field splitting, orbital moment and
spin-orbit coupling, Dzyaloshinski-Moriya interaction, etc.

- direction of magnetic moment at the metal sites (canting, frustration, fluctuations), both in organometallic complexes and periodic solid-state materials

- calculating EPR, Mssbauer and (metal) NMR parameters

I am sorry for a question with such a broad scope (...and sincerely
hoping that I will not trigger a war with it...). I am still a newbie in the field and keep searching for the best direction to follow and
allocate the energy in the next years.

Many thanks in advance,
best wishes to all
Lenka



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