From owner-chemistry@ccl.net Wed Dec 1 00:52:00 2021 From: "SUMANGLA ARORA arorasumangla{:}gmail.com" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54518-211201004909-25599-gNptjfO0p7SLTJECOEeF/Q|server.ccl.net> X-Original-From: "SUMANGLA ARORA" Date: Wed, 1 Dec 2021 00:49:06 -0500 Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com] Dear All, The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. Peroxo is triplet whereas oxo is a close shell singlet. How can we connect these two different forms having different multiplicities? Thanks Sumangla From owner-chemistry@ccl.net Wed Dec 1 02:46:01 2021 From: "Peter Jarowski peterjarowski+*+gmail.com" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54519-211201023534-30850-NPU4nNCNkUyITCz7mSAunA() server.ccl.net> X-Original-From: Peter Jarowski Content-Type: multipart/alternative; boundary="000000000000d546b305d210b7a1" Date: Wed, 1 Dec 2021 08:35:18 +0100 MIME-Version: 1.0 Sent to CCL by: Peter Jarowski [peterjarowski++gmail.com] --000000000000d546b305d210b7a1 Content-Type: text/plain; charset="UTF-8" Hi Sumangla: Thanks for the question. What do you mean by 'connect' and what do you want to do? I assume you want a dimer of these two species or a material and you will need to use QM. A triplet and a singlet make a triplet. Thus, this is pretty easy to implement in any QM software package by replacing a '1' somewhere with a '3' and putting both the singlet complex and the triplet complex in the same input file in some configuration. As an aside, triplet states are often confused with excited states. They are not. An excited state is a non-ground-state for a given spin multiplicity. The triplet manifold has a ground-state computable by simply requesting the triplet-state energy, no excited-state (e.g. Time-dependent DFT) required (although you could use this and get a slightly different answer). Happy if anyone disagrees as this is a topic of interest to me that I have struggled with. Best regards, Peter On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}gmail.com < owner-chemistry,+,ccl.net> wrote: > > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com] > Dear All, > The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. > Peroxo is triplet whereas oxo is a close shell singlet. How can we connect > these two different forms having different multiplicities? > > > Thanks > Sumangla> > > --000000000000d546b305d210b7a1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Hi Sumangla:

Thanks for the = question.

What do you mean by 'connect'= ; and what do you want to do? I assume you want a dimer of these two specie= s or a material and you will need to use QM. A triplet and a singlet make a= triplet. Thus, this is pretty easy to implement in any QM software package= by replacing a '1' somewhere with a '3' and putting both t= he singlet complex and the triplet complex in the same input file in some c= onfiguration.

As an aside, triplet states are= often confused with excited states. They are not. An excited state is a no= n-ground-state for a given spin multiplicity. The triplet manifold has a gr= ound-state computable by simply requesting the triplet-state energy, no exc= ited-state (e.g. Time-dependent DFT) required (although you could use this = and get a slightly different answer).

Happy if any= one disagrees as this is a topic of interest to me that I have struggled wi= th.

Best regards,

Pet= er

On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}gmail.com <owner-chemistry,+,ccl.net> wrote:

Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla!^!gmail.com] Dear All,
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect =
these two different forms having different multiplicities?

Thanks
Sumangla

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--000000000000d546b305d210b7a1-- From owner-chemistry@ccl.net Wed Dec 1 03:20:01 2021 From: "Marcel Swart marcel.swart() gmail.com" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54520-211201030536-9736-6hgIRLTauDmQzBOHDi/flQ-#-server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_D7B0FA8B-5B60-4EC8-93DD-69E0AF9992B9" Date: Wed, 1 Dec 2021 09:05:28 +0100 Mime-Version: 1.0 (Mac OS X Mail 14.0 \(3654.120.0.1.13\)) Sent to CCL by: Marcel Swart [marcel.swart{}gmail.com] --Apple-Mail=_D7B0FA8B-5B60-4EC8-93DD-69E0AF9992B9 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Spin-orbit coupling or Minimum Energy Crossing Points (MECPs). See e.g. my book chapter from last year: M. Swart=20 "Dealing with spin states in computational organometallic catalysis" In New Directions in the Modeling of Organometallic Reactions, A. = LLedos, G. Ujaque (Eds.), Springer, 2020; (Topics in Organometallic = Chemistry Vol. 67); Ch. 8, p. 191-226 http://www.dx.doi.org/10.1007/3418_2020_49 = Marcel Swart MAE FRSC FYAE, Prof. Dr. ICREA Research Professor at University of Girona Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart],[gmail.com > On 01 Dec 2021, at 06:49, SUMANGLA ARORA arorasumangla{:}gmail.com = wrote: >=20 >=20 > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com] > Dear All, > The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. > Peroxo is triplet whereas oxo is a close shell singlet. How can we = connect=20 > these two different forms having different multiplicities? >=20 >=20 > Thanks > Sumangla --Apple-Mail=_D7B0FA8B-5B60-4EC8-93DD-69E0AF9992B9 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Spin-orbit coupling or Minimum Energy Crossing Points = (MECPs).

See e.g. my book chapter from last = year:

M. = Swart
"Dealing with spin states in computational = organometallic catalysis"
In New Directions in the = Modeling of Organometallic Reactions, A. LLedos, G. Ujaque (Eds.), = Springer, 2020; (Topics in Organometallic Chemistry Vol. 67); Ch. = 8, p. 191-226

http://www.dx.doi.org/10.1007/3418_2020_49

Marcel Swart MAE FRSC = FYAE, Prof. Dr.

ICREA Research Professor at = University of Girona

Director of = Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi

Univ. Girona, Campus Montilivi = (Ci=C3=A8ncies)

c/ Maria Aur=C3=A8lia Capmany i = Farn=C3=A9s, 69

17003 Girona, = Spain

www.marcelswart.eu

marcel.swart],[gmail.com

On 01 Dec 2021, at 06:49, SUMANGLA ARORA arorasumangla{:}gmail.com <owner-chemistry],[ccl.net> wrote:

Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com]
Dear = All,
The Cu2O2 core can exist in two isomeric forms; oxo = and peroxo.
Peroxo is triplet whereas oxo is a close shell = singlet. How can we connect
these two different forms = having different multiplicities?

Thanks
Sumangla

= --Apple-Mail=_D7B0FA8B-5B60-4EC8-93DD-69E0AF9992B9-- From owner-chemistry@ccl.net Wed Dec 1 05:09:00 2021 From: "Neese, Frank neese*_*kofo.mpg.de" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54521-211201050746-4272-W/XDt2QhANvMs54im7plXw]_[server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_7F19EC85-FFB8-408D-B979-B7CB23D0FF2F"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Wed, 1 Dec 2021 10:07:35 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese!^!kofo.mpg.de] --Apple-Mail=_7F19EC85-FFB8-408D-B979-B7CB23D0FF2F Content-Type: multipart/alternative; boundary="Apple-Mail=_71EABCE2-61A6-4473-9A9E-971C92C8D877" --Apple-Mail=_71EABCE2-61A6-4473-9A9E-971C92C8D877 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Sumangla,=20 Both forms of Cu2O2 are singlets.=20 This paper has a rather detailed discussion of their interconversion:=20 Liakos, D. G., Neese, F.: Interplay of Correlation and Relativistic = Effects in Correlated Calculations on Transition-Metal Complexes: The = (Cu2O2)(2+) Core Revisited. J. Theo. Comp. Chem. 7, 1511-1523 (2011) There are many other papers on the subject of course.=20 Best wishes and good luck, Frank Neese=20 > Am 01.12.2021 um 06:49 schrieb SUMANGLA ARORA = arorasumangla{:}gmail.com : >=20 >=20 > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com] > Dear All, > The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. > Peroxo is triplet whereas oxo is a close shell singlet. How can we = connect=20 > these two different forms having different multiplicities? >=20 >=20 > Thanks > Sumangla >=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>=20>=20 >=20 = --------------------------------------------------------------------------= -- Prof. Dr. Frank Neese=20 Department of Molecular Theory and Spectroscopy Max-Planck Institut f=C3=BCr Kohlenforschung=20 Kaiser-Wilhelm-Platz 1 D-45470 M=C3=BClheim an der Ruhr=20 Germany E-Mail: Frank.Neese..kofo.mpg.de=20 = --------------------------------------------------------------------------= -- --Apple-Mail=_71EABCE2-61A6-4473-9A9E-971C92C8D877 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = Sumangla,

Both = forms of Cu2O2 are singlets.

This paper has a rather detailed = discussion of their interconversion:

Liakos, D. G., Neese, F.: Interplay of Correlation and = Relativistic Effects in Correlated Calculations on Transition-Metal = Complexes: The (Cu2O2)(2+) Core Revisited. J. Theo. Comp. Chem. 7, 1511-1523 (2011)

There are many other papers on the subject of = course.

Best wishes and good luck,

Frank = Neese

Am 01.12.2021 um 06:49 schrieb SUMANGLA ARORA = arorasumangla{:}gmail.com = <owner-chemistry..ccl.net>:

Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com]
Dear = All,
The Cu2O2 core can exist in two isomeric forms; oxo = and peroxo.
Peroxo is triplet whereas oxo is a close shell = singlet. How can we connect
these two different forms = having different multiplicities?

Thanks
Sumangla

-=3D This is automatically added to each = message by the mailing script =3D-
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---------------------------------------------------------------------= -------

Prof. Dr. Frank Neese

Department of Molecular Theory = and Spectroscopy

Max-Planck = Institut f=C3=BCr Kohlenforschung

Kaiser-Wilhelm-Platz 1

D-45470 M=C3=BClheim an der Ruhr

Germany

E-Mail: = Frank.Neese..kofo.mpg.de

---------------------------------------------------------------= -------------

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R6ZSBn3lopConTdd42XCrROLrdI6Q/Mp4jBv6+qndHkq5F8aT6p1N9PfD3f0CJwGnqRAlVH9OQ99 tkAiGPDgs86H7+8Y5bhwocK4Y5MbDfK3HFCE+krWN2Ww6Q6R2XPV4WtDlZ0lJpBdOUaYj7maGmLh i25l52nVOGWKXUSWYNK5Ual6a06iAAAAAAAA --Apple-Mail=_7F19EC85-FFB8-408D-B979-B7CB23D0FF2F-- From owner-chemistry@ccl.net Wed Dec 1 05:44:00 2021 From: "Sumangla Arora arorasumangla**gmail.com" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54522-211201051306-6897-yhMhXan0Z7OkL5HckAucvA{:}server.ccl.net> X-Original-From: Sumangla Arora Content-Type: multipart/alternative; boundary="0000000000000d65de05d212ebc9" Date: Wed, 1 Dec 2021 15:45:29 +0530 MIME-Version: 1.0 Sent to CCL by: Sumangla Arora [arorasumangla-,-gmail.com] --0000000000000d65de05d212ebc9 Content-Type: text/plain; charset="UTF-8" I am sorry, my question was confusing. What I meant was: I need to find a transition state between peroxo (triplet) and oxo (singlet). However, I am unable to understand how to approach it because the spin surface is changing. I am using Orca-4.2.1 for these calculations. Thanks Sumangla On Wed, Dec 1, 2021 at 1:59 PM Peter Jarowski peterjarowski+*+gmail.com < owner-chemistry{:}ccl.net> wrote: > Hi Sumangla: > > Thanks for the question. > > What do you mean by 'connect' and what do you want to do? I assume you > want a dimer of these two species or a material and you will need to use > QM. A triplet and a singlet make a triplet. Thus, this is pretty easy to > implement in any QM software package by replacing a '1' somewhere with a > '3' and putting both the singlet complex and the triplet complex in the > same input file in some configuration. > > As an aside, triplet states are often confused with excited states. They > are not. An excited state is a non-ground-state for a given spin > multiplicity. The triplet manifold has a ground-state computable by simply > requesting the triplet-state energy, no excited-state (e.g. Time-dependent > DFT) required (although you could use this and get a slightly different > answer). > > Happy if anyone disagrees as this is a topic of interest to me that I have > struggled with. > > Best regards, > > Peter > > On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}gmail.com < > owner-chemistry|*|ccl.net> wrote: > >> >> Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com] >> Dear All, >> The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. >> Peroxo is triplet whereas oxo is a close shell singlet. How can we >> connect >> these two different forms having different multiplicities? >> >> >> Thanks >> Sumangla>> E-mail to subscribers: CHEMISTRY|*|ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net or use>> >> >> --0000000000000d65de05d212ebc9 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

I am sorry, my question was confusing.
What I meant= was:
I need to find a transition state between peroxo (triplet) and oxo= (singlet).
However, I am unable to understand how to approach it becaus= e the spin surface is changing. I am using Orca-4.2.1 for these calculation= s.

Thanks

Sumangla

On Wed, Dec 1, 2021 at 1:59 PM Peter Jarowski peterjarowski+*+<= a href=3D"http://gmail.com">gmail.com <owner-chemistry{:}ccl.net> wrote:

Hi Sumangla:

Thanks for the question.

What do you mean by 'connect' and what do you want to do? I assume= you want a dimer of these two species or a material and you will need to u= se QM. A triplet and a singlet make a triplet. Thus, this is pretty easy to= implement in any QM software package by replacing a '1' somewhere = with a '3' and putting both the singlet complex and the triplet com= plex in the same input file in some configuration.

As an aside, triplet states are often confused with excited states. T= hey are not. An excited state is a non-ground-state for a given spin multip= licity. The triplet manifold has a ground-state computable by simply reques= ting the triplet-state energy, no excited-state (e.g. Time-dependent DFT) r= equired (although you could use this and get a slightly different answer).<= /div>

Happy if anyone disagrees as this is a topic of in= terest to me that I have struggled with.

Best = regards,

Peter

On Wed, Dec 1, 2021 at 7:31 AM = SUMANGLA ARORA arorasumangla{:}gmail.com <owner-chemistry|*|ccl.net> wrote:

Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla!^!gmail.com] Dear All,
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect =
these two different forms having different multiplicities?

Thanks
Sumangla

-=3D This is automatically added to each message by the mailing script =3D-=
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--0000000000000d65de05d212ebc9-- From owner-chemistry@ccl.net Wed Dec 1 06:49:01 2021 From: "=?Windows-1252?Q?Antonio_M=2E_M=E1rquez_Cruz?= marquez(-)us.es" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54523-211201031410-13141-iqwFuFF5HWGfEwrlk4PhXw|*|server.ccl.net> X-Original-From: =?Windows-1252?Q?Antonio_M=2E_M=E1rquez_Cruz?= Content-Language: es-ES Content-Type: multipart/alternative; boundary="_000_DB7PR01MB5242E1290782A355C4565BCDA1689DB7PR01MB5242eurp_" Date: Wed, 1 Dec 2021 08:14:02 +0000 MIME-Version: 1.0 Sent to CCL by: =?Windows-1252?Q?Antonio_M=2E_M=E1rquez_Cruz?= [marquez~~us.es] --_000_DB7PR01MB5242E1290782A355C4565BCDA1689DB7PR01MB5242eurp_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Hi, Clearly the anwer is no. You cannot connect two states having different spi= n multiplicities on a single potential energy surface. You will have two po= tential energy surfaces that may cross at some point. Depending on the spin= -orbit coupling on Cu there will be some possibility for the system to jump= from one PES to the other. But, in any case, you cannot connect the two st= ates by a single PES. My 0,01=80 contribution. ________________________________ De: owner-chemistry+marquez=3D=3Dus.es{}ccl.net en nombre de SUMANGLA ARORA arorasumangla{:}gmail.com Enviado: mi=E9rcoles, 1 de diciembre de 2021 6:49 Para: Antonio M. M=E1rquez Cruz Asunto: CCL: Connection of two different forms having different multiplicit= ies Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com] Dear All, The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. Peroxo is triplet whereas oxo is a close shell singlet. How can we connect these two different forms having different multiplicities? Thanks Sumangla -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7PR01MB5242E1290782A355C4565BCDA1689DB7PR01MB5242eurp_ Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Hi,

Clearly the anwer is no. You cannot connect two states having different spi= n multiplicities on a single potential energy surface. You will have two po= tential energy surfaces that may cross at some point. Depending on the spin= -orbit coupling on Cu there will be some possibility for the system to jump from one PES to the other. But,= in any case, you cannot connect the two states by a single PES.

My 0,01=80 contribution.

De: owner-chemistry+marquez= =3D=3Dus.es{}ccl.net <owner-chemistry+marquez=3D=3Dus.es{}ccl.net> en n= ombre de SUMANGLA ARORA arorasumangla{:}gmail.com <owner-chemistry{}ccl.n= et>
Enviado: mi=E9rcoles, 1 de diciembre de 2021 6:49
Para: Antonio M. M=E1rquez Cruz <marquez{}us.es>
Asunto: CCL: Connection of two different forms having different mult= iplicities

Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com= ]
Dear All,
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect =
these two different forms having different multiplicities?

Thanks
Sumangla

-=3D This is automatically added to each message by the mailing script =3D-=       http://www.ccl.net/cgi-bin/ccl/send_ccl_message
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Before posting, check wait time at: http://w= ww.ccl.net

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Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
      =

RTFI: http:= //www.ccl.net/chemistry/aboutccl/instructions/

--_000_DB7PR01MB5242E1290782A355C4565BCDA1689DB7PR01MB5242eurp_-- From owner-chemistry@ccl.net Wed Dec 1 08:10:00 2021 From: "Neese, Frank neese .. kofo.mpg.de" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54524-211201080910-28299-S7ujDHKn9m5oX0nAcf9rYw.@.server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_1D1005F7-A70F-4F0A-8D26-A84E6B0DD1D3"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Wed, 1 Dec 2021 13:08:58 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese^^kofo.mpg.de] --Apple-Mail=_1D1005F7-A70F-4F0A-8D26-A84E6B0DD1D3 Content-Type: multipart/alternative; boundary="Apple-Mail=_C2281396-776F-442B-83C9-74C4403A4F9B" --Apple-Mail=_C2281396-776F-442B-83C9-74C4403A4F9B Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Sumangla, Ok, now I understand. Please check the ORCA manual for =E2=80=9Eminimum = energy crossing point=E2=80=9C. You also will likely get good response in the ORCA forum. Lastly, I recommend to upgrade to ORCA 5.0 tha, in mynah respects, is a = major improvement over previous versions. Good luck!=20 Frank Neese=20 > Am 01.12.2021 um 11:15 schrieb Sumangla Arora arorasumangla**gmail.com = : >=20 >=20 > I am sorry, my question was confusing. > What I meant was: > I need to find a transition state between peroxo (triplet) and oxo = (singlet). > However, I am unable to understand how to approach it because the spin = surface is changing. I am using Orca-4.2.1 for these calculations. >=20 >=20 > Thanks > Sumangla >=20 >=20 > On Wed, Dec 1, 2021 at 1:59 PM Peter Jarowski = peterjarowski+*+gmail.com

> wrote: > Hi Sumangla: >=20 > Thanks for the question. >=20 > What do you mean by 'connect' and what do you want to do? I assume you = want a dimer of these two species or a material and you will need to use = QM. A triplet and a singlet make a triplet. Thus, this is pretty easy to = implement in any QM software package by replacing a '1' somewhere with a = '3' and putting both the singlet complex and the triplet complex in the = same input file in some configuration.=20 >=20 > As an aside, triplet states are often confused with excited states. = They are not. An excited state is a non-ground-state for a given spin = multiplicity. The triplet manifold has a ground-state computable by = simply requesting the triplet-state energy, no excited-state (e.g. = Time-dependent DFT) required (although you could use this and get a = slightly different answer). >=20 > Happy if anyone disagrees as this is a topic of interest to me that I = have struggled with. >=20 > Best regards, >=20 > Peter >=20 > On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA = arorasumangla{:}gmail.com

> wrote: >=20 > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com = ] > Dear All, > The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. > Peroxo is triplet whereas oxo is a close shell singlet. How can we = connect=20 > these two different forms having different multiplicities? >=20 >=20 > Thanks > Sumangla >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D-=20 > E-mail to subscribers: CHEMISTRY|*|ccl.net = or use:= >=20 > E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net = or use= >=20= >=20=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ = >=20= >=20= >=20 >=20 = --------------------------------------------------------------------------= -- Prof. Dr. Frank Neese=20 Department of Molecular Theory and Spectroscopy Max-Planck Institut f=C3=BCr Kohlenforschung=20 Kaiser-Wilhelm-Platz 1 D-45470 M=C3=BClheim an der Ruhr=20 Germany E-Mail: Frank.Neese++kofo.mpg.de=20 = --------------------------------------------------------------------------= -- --Apple-Mail=_C2281396-776F-442B-83C9-74C4403A4F9B Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = Sumangla,

Ok, now I = understand. Please check the ORCA manual for =E2=80=9Eminimum energy = crossing point=E2=80=9C.

You also will likely get = good response in the ORCA forum.

Lastly, I = recommend to upgrade to ORCA 5.0 tha, in mynah respects, is a major = improvement over previous versions.

Good luck!

Frank Neese

Am 01.12.2021 um 11:15 schrieb = Sumangla Arora arorasumangla**gmail.com <owner-chemistry++ccl.net>:

I am sorry, my = question was confusing.
What I meant was:
I = need to find a transition state between peroxo (triplet) and oxo = (singlet).
However, I am unable to understand how to = approach it because the spin surface is changing. I am using Orca-4.2.1 = for these calculations.

Thanks

Sumangla

On Wed, Dec 1, 2021 at 1:59 PM Peter = Jarowski peterjarowski+*+gmail.com <owner-chemistry]-[ccl.net> wrote:

Hi Sumangla:

Thanks for the question.

What do you mean by = 'connect' and what do you want to do? I assume you want a dimer of these = two species or a material and you will need to use QM. A triplet and a = singlet make a triplet. Thus, this is pretty easy to implement in any QM = software package by replacing a '1' somewhere with a '3' and putting = both the singlet complex and the triplet complex in the same input file = in some configuration.

As an aside, triplet states are often = confused with excited states. They are not. An excited state is a = non-ground-state for a given spin multiplicity. The triplet manifold has = a ground-state computable by simply requesting the triplet-state energy, = no excited-state (e.g. Time-dependent DFT) required (although you could = use this and get a slightly different answer).

Happy if anyone disagrees as this is a = topic of interest to me that I have struggled with.

Best= regards,

Peter

On Wed, Dec = 1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}gmail.com = <owner-chemistry|*|ccl.net> wrote:

Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com]
Dear All,
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.
Peroxo is triplet whereas oxo is a close shell singlet. How can we = connect
these two different forms having different multiplicities?

Thanks
Sumangla

-=3D This is automatically added to each message by the mailing script = =3D-
E-mail to subscribers: CHEMISTRY|*|ccl.net or use:
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http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml
=
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VYB2Ur8wNVQw1k++2eH3b/mRnQT7BGcEW1YXnfP7VWDmr9xYzq4w8sD/3x2AHyMxprmGjzsWKF1e HRb5ZZiZrU/axskDXPfY5SsbK+vN8d/mgCmN3mfpyXY4jGE3AQijf7NR7kIOShcgjryIBYv8+oWk QGrncGFCjqmCvLcsQSlpSbvtmAhFAAAAAAAA --Apple-Mail=_1D1005F7-A70F-4F0A-8D26-A84E6B0DD1D3-- From owner-chemistry@ccl.net Wed Dec 1 11:02:00 2021 From: "Christoph Riplinger christoph.riplinger()gmail.com" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54525-211201091711-21631-0z2cWblRgW9YatZV2gO1pA a server.ccl.net> X-Original-From: Christoph Riplinger Content-Language: en-US Content-Type: multipart/alternative; boundary="------------8893247D60B1ED3C516080A9" Date: Wed, 1 Dec 2021 15:17:01 +0100 MIME-Version: 1.0 Sent to CCL by: Christoph Riplinger [christoph.riplinger- -gmail.com] This is a multi-part message in MIME format. --------------8893247D60B1ED3C516080A9 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Sumangla, please look for SurfCrossOpt and SurfCrossNumFreq in the ORCA manual. Best regards, Christoph On 01.12.21 11:15, Sumangla Arora arorasumangla**gmail.com wrote: > > I am sorry, my question was confusing. > What I meant was: > I need to find a transition state between peroxo (triplet) and oxo > (singlet). > However, I am unable to understand how to approach it because the spin > surface is changing. I am using Orca-4.2.1 for these calculations. > > > Thanks > Sumangla > > > On Wed, Dec 1, 2021 at 1:59 PM Peter Jarowski > peterjarowski+*+gmail.com > > wrote: > > Hi Sumangla: > > Thanks for the question. > > What do you mean by 'connect' and what do you want to do? I assume > you want a dimer of these two species or a material and you will > need to use QM. A triplet and a singlet make a triplet. Thus, this > is pretty easy to implement in any QM software package by > replacing a '1' somewhere with a '3' and putting both the singlet > complex and the triplet complex in the same input file in some > configuration. > > As an aside, triplet states are often confused with excited > states. They are not. An excited state is a non-ground-state for a > given spin multiplicity. The triplet manifold has a ground-state > computable by simply requesting the triplet-state energy, no > excited-state (e.g. Time-dependent DFT) required (although you > could use this and get a slightly different answer). > > Happy if anyone disagrees as this is a topic of interest to me > that I have struggled with. > > Best regards, > > Peter > > On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA > arorasumangla{:}gmail.com > > > wrote: > > > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com > ] > Dear All, > The Cu2O2 core can exist in two isomeric forms; oxo and peroxo. > Peroxo is triplet whereas oxo is a close shell singlet. How > can we connect > these two different forms having different multiplicities? > > > Thanks > Sumangla > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY|*|ccl.net > or use: > > > > E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net > or use > > > > > Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > > Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtml > > > > > --------------8893247D60B1ED3C516080A9 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Dear Sumangla,

please look for SurfCrossOpt and SurfCrossNumFreq in the ORCA manual.

Best regards,

Christoph

On 01.12.21 11:15, Sumangla Arora arorasumangla**gmail.com wrote:

I am sorry, my question was confusing.
What I meant was:
I need to find a transition state between peroxo (triplet) and oxo (singlet).
However, I am unable to understand how to approach it because the spin surface is changing. I am using Orca-4.2.1 for these calculations.

Thanks

Sumangla

On Wed, Dec 1, 2021 at 1:59 PM Peter Jarowski peterjarowski+*+gmail.com <owner-chemistry]-[ccl.net> wrote:

Hi Sumangla:

Thanks for the question.

What do you mean by 'connect' and what do you want to do? I assume you want a dimer of these two species or a material and you will need to use QM. A triplet and a singlet make a triplet. Thus, this is pretty easy to implement in any QM software package by replacing a '1' somewhere with a '3' and putting both the singlet complex and the triplet complex in the same input file in some configuration.

As an aside, triplet states are often confused with excited states. They are not. An excited state is a non-ground-state for a given spin multiplicity. The triplet manifold has a ground-state computable by simply requesting the triplet-state energy, no excited-state (e.g. Time-dependent DFT) required (although you could use this and get a slightly different answer).

Happy if anyone disagrees as this is a topic of interest to me that I have struggled with.

Best regards,

Peter

On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}gmail.com <owner-chemistry|*|ccl.net> wrote:

Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com]
Dear All,
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect
these two different forms having different multiplicities?

Thanks
Sumangla

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