From owner-chemistry@ccl.net Tue May 5 11:46:01 2020 From: "Fedor Goumans goumans#scm.com" To: CCL Subject: CCL: SOC calculations Message-Id: <-54060-200505033248-31034-S7ujDHKn9m5oX0nAcf9rYw]![server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary="Apple-Mail=_38227A36-3447-418B-AACF-803B94E288B2" Date: Tue, 5 May 2020 09:32:38 +0200 Mime-Version: 1.0 (Mac OS X Mail 11.5 \(3445.9.1\)) Sent to CCL by: Fedor Goumans [goumans||scm.com] --Apple-Mail=_38227A36-3447-418B-AACF-803B94E288B2 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Seyhan, You have to do a perturbative spin-orbit coupling TDDFT calculation = (using scalar relativistic ZORA for the ground state). Include PRINT = SOMATRIX to get the full spin-orbit coupling matrix and the square root = averaged SOC for each Sn/Tm combination. Here=E2=80=99s a walk-through for phosphorescent OLED emitters, using a = rather old version of ADF, which should mostly still hold:=20 = https://www.scm.com/applications/organic-electronics/modeling-phosphoresce= nt-lifetimes-of-oled-emitters/ = A more recent example for TADF emitters also demonstrates how to = calculate the spin-orbit coupling matrix elements with a range-separated = hybrid: = https://www.scm.com/doc/Tutorials/Advanced/ADF_optimizing_TADF_emission.ht= ml = The ADF manual:=20 = https://www.scm.com/doc/ADF/Input/Excitation_energies.html#perturbative-in= clusion-of-spin-orbit-coupling = Hope this helps, Kind regards, Fedor > On 4 May 2020, at 20:31, Seyhan Salman ssalman!^!cau.edu = wrote: >=20 >=20 > Sent to CCL by: "Seyhan Salman" [ssalman.:.cau.edu] > Hi all, > How do you calculate Spin-orbit-coupling between the excited singlet = (S1) and=20 > triplet (T1) states using ZORA and ADF program? >=20 > Thank you. > Seyhan >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials --Apple-Mail=_38227A36-3447-418B-AACF-803B94E288B2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = Seyhan,

You have to = do a perturbative spin-orbit coupling TDDFT calculation (using scalar = relativistic ZORA for the ground state). Include PRINT SOMATRIX to get = the full spin-orbit coupling matrix and the square root averaged SOC for = each Sn/Tm combination.

Here=E2=80=99s a walk-through for phosphorescent OLED = emitters, using a rather old version of ADF, which should mostly still = hold: 
https://www.scm.com/applications/organic-electronics/modeling-p= hosphorescent-lifetimes-of-oled-emitters/

A more recent example for TADF emitters = also demonstrates how to calculate the spin-orbit coupling matrix = elements with a range-separated hybrid:
https://www.scm.com/doc/Tutorials/Advanced/ADF_optimizing_TADF_= emission.html

The ADF manual: 
https://www.scm.com/doc/ADF/Input/Excitation_energies.html#pert= urbative-inclusion-of-spin-orbit-coupling


Hope= this helps,

Kind regards,
Fedor


On 4 May 2020, at 20:31, Seyhan Salman = ssalman!^!cau.edu <owner-chemistry===ccl.net> wrote:


Sent to CCL by: "Seyhan  Salman" [ssalman.:.cau.edu]
Hi all,
How do you calculate Spin-orbit-coupling between the excited = singlet (S1) and
triplet (T1) states using ZORA and ADF = program?

Thank you.
Seyhan



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Chief Customer = Officer
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De Boelelaan 1083
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= --Apple-Mail=_38227A36-3447-418B-AACF-803B94E288B2-- From owner-chemistry@ccl.net Tue May 5 12:21:01 2020 From: "Spyroulla Mavrommati mavrommati.spyroula(0)ucy.ac.cy" To: CCL Subject: CCL: SOC calculations Message-Id: <-54061-200505052424-8621-aJyUN+KK0ZeNKPX9Dxef5g++server.ccl.net> X-Original-From: Spyroulla Mavrommati Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 5 May 2020 09:24:16 +0000 MIME-Version: 1.0 Sent to CCL by: Spyroulla Mavrommati [mavrommati.spyroula ~~ ucy.ac.cy] Dear Seyhan, an easy way to compute spin-orbit coupling (SOC) between excited singlet and excited triplet states in ADF, is to include the SOC as a perturbation to the scalar relativistic calculation of the excitation energies. In the input file you should specify: RELATIVISTIC SCALAR ZORA EXCITATIONS lowest n END SOPERT PRINT SOMATRIX n is the number of excited states to include in the computation and the keyword "PRINT SOMATRIX" implies that the SOC matrix will be printed in the output. Since the SOC matrix is written in the basis of the singlet and triplet excited states, you can extract the couplings between them. Further clarifications are available in the manual (section 6.3.6: Excitation energies and Spin-Orbit coupling) and on the website (https://www.scm.com/doc/ADF/Input/Excitation_energies.html?highlight=somatrix?highlight=EXCITATION+ENERGIES). Please, read them carefully, they are very helpful. Have a nice day, Spyroulla Sent to CCL by: "Seyhan Salman" [ssalman.:.cau.edu] Hi all, How do you calculate Spin-orbit-coupling between the excited singlet (S1) and triplet (T1) states using ZORA and ADF program? Thank you. Seyhan