From owner-chemistry@ccl.net Wed Dec 1 00:52:00 2021
From: "SUMANGLA ARORA arorasumangla{:}gmail.com" <owner-chemistry|server.ccl.net>
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" <arorasumangla^gmail.com>
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" <owner-chemistry() server.ccl.net>
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 <peterjarowski-.-gmail.com>
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Date: Wed, 1 Dec 2021 08:35:18 +0100
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Sent to CCL by: Peter Jarowski [peterjarowski++gmail.com]
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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
<div dir=3D"ltr"><div>Hi Sumangla:</div><div><br></div><div>Thanks for the =
question.<br></div><div><br></div><div>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. <br></div><div><br></div><div>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).</div><div><br></div><div>Happy if any=
one disagrees as this is a topic of interest to me that I have struggled wi=
th.<br></div><div><br></div><div>Best regards,</div><div><br></div><div>Pet=
er<br> </div><br><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail=
_attr">On Wed, Dec 1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}<a hre=
f=3D"http://gmail.com">gmail.com</a> <<a href=3D"mailto:owner-chemistry,+,=
ccl.net">owner-chemistry,+,ccl.net</a>> wrote:<br></div><blockquote class=
=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px solid rg=
b(204,204,204);padding-left:1ex"><br>
Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla!^!<a href=
=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>]<b=
r>
Dear All,<br>
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.<br>
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect =
<br>
these two different forms having different multiplicities?<br>
<br>
<br>
Thanks<br>
Sumangla<br>
<br>
<br>
<br>
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--000000000000d546b305d210b7a1--
From owner-chemistry@ccl.net Wed Dec 1 03:20:01 2021
From: "Marcel Swart marcel.swart() gmail.com" <owner-chemistry-#-server.ccl.net>
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 <marcel.swart]~[gmail.com>
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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 =
<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 <http://www.marcelswart.eu/>
marcel.swart],[gmail.com <mailto:marcel.swart],[gmail.com>
> On 01 Dec 2021, at 06:49, SUMANGLA ARORA arorasumangla{:}gmail.com =
<owner-chemistry],[ccl.net> 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
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<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html; =
charset=3Dutf-8"></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; line-break: after-white-space;" =
class=3D"">Spin-orbit coupling or Minimum Energy Crossing Points =
(MECPs).<div class=3D"">See e.g. my book chapter from last =
year:</div><div class=3D""><br class=3D""></div><div class=3D"">M. =
Swart <br class=3D"">"Dealing with spin states in computational =
organometallic catalysis"<br class=3D"">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</div><div class=3D""><a =
href=3D"http://www.dx.doi.org/10.1007/3418_2020_49" =
class=3D"">http://www.dx.doi.org/10.1007/3418_2020_49</a></div><div =
class=3D""><br class=3D""><div class=3D"">
<div dir=3D"auto" style=3D"caret-color: rgb(0, 0, 0); color: rgb(0, 0, =
0); letter-spacing: normal; text-align: start; text-indent: 0px; =
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12px; font-style: normal; font-variant-caps: normal; font-weight: =
normal; letter-spacing: normal; text-align: start; text-indent: 0px; =
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face=3D"HelveticaNeue-Light" class=3D""><b class=3D""><br =
class=3D"Apple-interchange-newline">Marcel Swart </b>MAE FRSC =
FYAE, Prof. Dr.</font></div><div class=3D"" style=3D"color: rgb(0, 0, =
0); font-size: 12px; font-style: normal; font-variant-caps: normal; =
font-weight: normal; letter-spacing: normal; text-align: start; =
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-webkit-nbsp-mode: space; line-break: after-white-space;"><font =
face=3D"HelveticaNeue-Light" class=3D"">ICREA Research Professor at =
University of Girona</font></div><div class=3D"" style=3D"color: rgb(0, =
0, 0); font-size: 12px; font-style: normal; font-variant-caps: normal; =
font-weight: normal; letter-spacing: normal; text-align: start; =
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face=3D"HelveticaNeue-Light" class=3D"">Univ. Girona, Campus Montilivi =
(Ci=C3=A8ncies)</font></div><div class=3D"" style=3D"color: rgb(0, 0, =
0); font-size: 12px; font-style: normal; font-variant-caps: normal; =
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Farn=C3=A9s, 69</font></div><div class=3D"" style=3D"color: rgb(0, 0, =
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</div>
<div><br class=3D""><blockquote type=3D"cite" class=3D""><div =
class=3D"">On 01 Dec 2021, at 06:49, SUMANGLA ARORA arorasumangla{:}<a =
href=3D"http://gmail.com" class=3D"">gmail.com</a> <<a =
href=3D"mailto:owner-chemistry],[ccl.net" =
class=3D"">owner-chemistry],[ccl.net</a>> wrote:</div><br =
class=3D"Apple-interchange-newline"><div class=3D""><div class=3D""><br =
class=3D"">Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!<a =
href=3D"http://gmail.com" class=3D"">gmail.com</a>]<br class=3D"">Dear =
All,<br class=3D"">The Cu2O2 core can exist in two isomeric forms; oxo =
and peroxo.<br class=3D"">Peroxo is triplet whereas oxo is a close shell =
singlet. How can we connect <br class=3D"">these two different forms =
having different multiplicities?<br class=3D""><br class=3D""><br =
class=3D"">Thanks<br class=3D"">Sumangla<br =
class=3D""></div></div></blockquote></div><br =
class=3D""></div></body></html>=
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From owner-chemistry@ccl.net Wed Dec 1 05:09:00 2021
From: "Neese, Frank neese*_*kofo.mpg.de" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: Connection of two different forms having different multiplicities
Message-Id: <-54521-211201050746-4272-W/XDt2QhANvMs54im7plXw]_[server.ccl.net>
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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 <owner-chemistry..ccl.net>:
>=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
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Prof. Dr. Frank Neese=20
Department of Molecular Theory and Spectroscopy
Max-Planck Institut f=C3=BCr Kohlenforschung=20
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<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html; =
charset=3Dutf-8"></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; line-break: after-white-space;" class=3D"">Dear =
Sumangla, <div class=3D""><br class=3D""></div><div class=3D"">Both =
forms of Cu2O2 are singlets. </div><div class=3D""><br =
class=3D""></div><div class=3D"">This paper has a rather detailed =
discussion of their interconversion: </div><div class=3D""><br =
class=3D""></div><div class=3D""><div style=3D"margin: 0px; =
font-stretch: normal; font-size: 14px; line-height: normal;" =
class=3D"">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.<i =
class=3D""> </i><b class=3D"">7</b>, 1511-1523 (2011)</div><div =
class=3D""><br class=3D""></div><div class=3D""><br class=3D""></div><div =
class=3D"">There are many other papers on the subject of =
course. </div><div class=3D""><br class=3D""></div><div =
class=3D"">Best wishes and good luck,</div><div class=3D"">Frank =
Neese </div><div><br class=3D""><blockquote type=3D"cite" =
class=3D""><div class=3D"">Am 01.12.2021 um 06:49 schrieb SUMANGLA ARORA =
arorasumangla{:}<a href=3D"http://gmail.com" class=3D"">gmail.com</a> =
<<a href=3D"mailto:owner-chemistry..ccl.net" =
class=3D"">owner-chemistry..ccl.net</a>>:</div><br =
class=3D"Apple-interchange-newline"><div class=3D""><div class=3D""><br =
class=3D"">Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!<a =
href=3D"http://gmail.com" class=3D"">gmail.com</a>]<br class=3D"">Dear =
All,<br class=3D"">The Cu2O2 core can exist in two isomeric forms; oxo =
and peroxo.<br class=3D"">Peroxo is triplet whereas oxo is a close shell =
singlet. How can we connect <br class=3D"">these two different forms =
having different multiplicities?<br class=3D""><br class=3D""><br =
class=3D"">Thanks<br class=3D"">Sumangla<br class=3D""><br class=3D""><br =
class=3D""><br class=3D"">-=3D This is automatically added to each =
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-------<br class=3D""><div class=3D"">Prof. Dr. Frank Neese <br =
class=3D""></div><div class=3D"">Department of Molecular Theory =
and Spectroscopy<br class=3D""></div><div class=3D"">Max-Planck =
Institut f=C3=BCr Kohlenforschung <br class=3D""></div><div =
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class=3D"">Germany<br class=3D""></div><div class=3D""><a =
href=3D"mailto:Frank.Neese..kofo.mpg.de" class=3D"">E-Mail: =
Frank.Neese..kofo.mpg.de</a> <br class=3D""></div><div =
class=3D"">---------------------------------------------------------------=
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From owner-chemistry@ccl.net Wed Dec 1 05:44:00 2021
From: "Sumangla Arora arorasumangla**gmail.com" <owner-chemistry{:}server.ccl.net>
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 <arorasumangla..gmail.com>
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
<div dir=3D"ltr"><br>I am sorry, my question was confusing.<br>What I meant=
was:<br>I need to find a transition state between peroxo (triplet) and oxo=
(singlet).<br>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.<br><div><br></div><div><br></div><div>Thanks</div><div>Sumangla</div><di=
v><br></div></div><br><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"=
gmail_attr">On Wed, Dec 1, 2021 at 1:59 PM Peter Jarowski peterjarowski+*+<=
a href=3D"http://gmail.com">gmail.com</a> <<a href=3D"mailto:owner-chemi=
stry{:}ccl.net">owner-chemistry{:}ccl.net</a>> wrote:<br></div><blockquote c=
lass=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px soli=
d rgb(204,204,204);padding-left:1ex"><div dir=3D"ltr"><div>Hi Sumangla:</di=
v><div><br></div><div>Thanks for the question.<br></div><div><br></div><div=
>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. <br></div><div><br></div=
><div>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><div><br></div><div>Happy if anyone disagrees as this is a topic of in=
terest to me that I have struggled with.<br></div><div><br></div><div>Best =
regards,</div><div><br></div><div>Peter<br> </div><br><div class=3D"gmail_q=
uote"><div dir=3D"ltr" class=3D"gmail_attr">On Wed, Dec 1, 2021 at 7:31 AM =
SUMANGLA ARORA arorasumangla{:}<a href=3D"http://gmail.com" target=3D"_blan=
k">gmail.com</a> <<a href=3D"mailto:owner-chemistry%7C*%7Cccl.net" targe=
t=3D"_blank">owner-chemistry|*|ccl.net</a>> wrote:<br></div><blockquote =
class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px sol=
id rgb(204,204,204);padding-left:1ex"><br>
Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla!^!<a href=
=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>]<b=
r>
Dear All,<br>
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.<br>
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect =
<br>
these two different forms having different multiplicities?<br>
<br>
<br>
Thanks<br>
Sumangla<br>
<br>
<br>
<br>
-=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" <owner-chemistry|*|server.ccl.net>
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?= <marquez(0)us.es>
Content-Language: es-ES
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Date: Wed, 1 Dec 2021 08:14:02 +0000
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Sent to CCL by: =?Windows-1252?Q?Antonio_M=2E_M=E1rquez_Cruz?= [marquez~~us.es]
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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 <owner-chemistry+marquez=3D=
=3Dus.es{}ccl.net> en nombre de SUMANGLA ARORA arorasumangla{:}gmail.com <ow=
ner-chemistry{}ccl.net>
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 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_
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Hi,</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
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.</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style=3D"font-family: Calibri, Arial, Helvetica, sans-serif; font-size=
: 12pt; color: rgb(0, 0, 0);">
My 0,01=80 contribution.</div>
<div>
<div id=3D"appendonsend"></div>
<div style=3D"font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12p=
t; color:rgb(0,0,0)">
<br>
</div>
<hr tabindex=3D"-1" style=3D"display:inline-block; width:98%">
<div id=3D"divRplyFwdMsg" dir=3D"ltr"><font face=3D"Calibri, sans-serif" co=
lor=3D"#000000" style=3D"font-size:11pt"><b>De:</b> 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><br>
<b>Enviado:</b> mi=E9rcoles, 1 de diciembre de 2021 6:49<br>
<b>Para:</b> Antonio M. M=E1rquez Cruz <marquez{}us.es><br>
<b>Asunto:</b> CCL: Connection of two different forms having different mult=
iplicities</font>
<div> </div>
</div>
<div class=3D"BodyFragment"><font size=3D"2"><span style=3D"font-size:11pt"=
>
<div class=3D"PlainText"><br>
Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com=
]<br>
Dear All,<br>
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.<br>
Peroxo is triplet whereas oxo is a close shell singlet. How can we connect =
<br>
these two different forms having different multiplicities?<br>
<br>
<br>
Thanks<br>
Sumangla<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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From owner-chemistry@ccl.net Wed Dec 1 08:10:00 2021
From: "Neese, Frank neese .. kofo.mpg.de" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: Connection of two different forms having different multiplicities
Message-Id: <-54524-211201080910-28299-S7ujDHKn9m5oX0nAcf9rYw.@.server.ccl.net>
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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 =
<owner-chemistry++ccl.net>:
>=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 <http://gmail.com/> <owner-chemistry]-[ccl.net =
<mailto:owner-chemistry]-[ccl.net>> 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 <http://gmail.com/> <owner-chemistry|*|ccl.net =
<mailto:owner-chemistry%7C*%7Cccl.net>> wrote:
>=20
> Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com =
<http://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
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>=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
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charset=utf-8
<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html; =
charset=3Dutf-8"></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; line-break: after-white-space;" class=3D"">Dear =
Sumangla,<div class=3D""><br class=3D""></div><div class=3D"">Ok, now I =
understand. Please check the ORCA manual for =E2=80=9Eminimum energy =
crossing point=E2=80=9C.</div><div class=3D"">You also will likely get =
good response in the ORCA forum.</div><div class=3D"">Lastly, I =
recommend to upgrade to ORCA 5.0 tha, in mynah respects, is a major =
improvement over previous versions.</div><div class=3D""><br =
class=3D""></div><div class=3D"">Good luck! </div><div =
class=3D"">Frank Neese <br class=3D""><div><br class=3D""><blockquote=
type=3D"cite" class=3D""><div class=3D"">Am 01.12.2021 um 11:15 schrieb =
Sumangla Arora arorasumangla**<a href=3D"http://gmail.com" =
class=3D"">gmail.com</a> <<a href=3D"mailto:owner-chemistry++ccl.net" =
class=3D"">owner-chemistry++ccl.net</a>>:</div><br =
class=3D"Apple-interchange-newline"><div class=3D""><meta =
http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dutf-8" =
class=3D""><div dir=3D"ltr" class=3D""><br class=3D"">I am sorry, my =
question was confusing.<br class=3D"">What I meant was:<br class=3D"">I =
need to find a transition state between peroxo (triplet) and oxo =
(singlet).<br class=3D"">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.<br class=3D""><div class=3D""><br =
class=3D""></div><div class=3D""><br class=3D""></div><div =
class=3D"">Thanks</div><div class=3D"">Sumangla</div><div class=3D""><br =
class=3D""></div></div><br class=3D""><div class=3D"gmail_quote"><div =
dir=3D"ltr" class=3D"gmail_attr">On Wed, Dec 1, 2021 at 1:59 PM Peter =
Jarowski peterjarowski+*+<a href=3D"http://gmail.com/" =
class=3D"">gmail.com</a> <<a href=3D"mailto:owner-chemistry]-[ccl.net" =
class=3D"">owner-chemistry]-[ccl.net</a>> wrote:<br =
class=3D""></div><blockquote class=3D"gmail_quote" style=3D"margin:0px =
0px 0px 0.8ex;border-left:1px solid =
rgb(204,204,204);padding-left:1ex"><div dir=3D"ltr" class=3D""><div =
class=3D"">Hi Sumangla:</div><div class=3D""><br class=3D""></div><div =
class=3D"">Thanks for the question.<br class=3D""></div><div =
class=3D""><br class=3D""></div><div class=3D"">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. <br class=3D""></div><div class=3D""><br =
class=3D""></div><div class=3D"">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).</div><div class=3D""><br =
class=3D""></div><div class=3D"">Happy if anyone disagrees as this is a =
topic of interest to me that I have struggled with.<br =
class=3D""></div><div class=3D""><br class=3D""></div><div class=3D"">Best=
regards,</div><div class=3D""><br class=3D""></div><div =
class=3D"">Peter<br class=3D""> </div><br class=3D""><div =
class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail_attr">On Wed, Dec =
1, 2021 at 7:31 AM SUMANGLA ARORA arorasumangla{:}<a =
href=3D"http://gmail.com/" target=3D"_blank" class=3D"">gmail.com</a> =
<<a href=3D"mailto:owner-chemistry%7C*%7Cccl.net" target=3D"_blank" =
class=3D"">owner-chemistry|*|ccl.net</a>> wrote:<br =
class=3D""></div><blockquote class=3D"gmail_quote" style=3D"margin:0px =
0px 0px 0.8ex;border-left:1px solid =
rgb(204,204,204);padding-left:1ex"><br class=3D"">
Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!<a =
href=3D"http://gmail.com/" rel=3D"noreferrer" target=3D"_blank" =
class=3D"">gmail.com</a>]<br class=3D"">
Dear All,<br class=3D"">
The Cu2O2 core can exist in two isomeric forms; oxo and peroxo.<br =
class=3D"">
Peroxo is triplet whereas oxo is a close shell singlet. How can we =
connect <br class=3D"">
these two different forms having different multiplicities?<br class=3D"">
<br class=3D"">
<br class=3D"">
Thanks<br class=3D"">
Sumangla<br class=3D"">
<br class=3D"">
<br class=3D"">
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</div></blockquote></div><br class=3D""><div class=3D"">
=
<div>---------------------------------------------------------------------=
-------<br class=3D""><div class=3D"">Prof. Dr. Frank Neese <br =
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and Spectroscopy<br class=3D""></div><div class=3D"">Max-Planck =
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From owner-chemistry@ccl.net Wed Dec 1 11:02:00 2021
From: "Christoph Riplinger christoph.riplinger()gmail.com" <owner-chemistry a server.ccl.net>
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 <christoph.riplinger%%gmail.com>
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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]
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--------------8893247D60B1ED3C516080A9
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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 <http://gmail.com>
> <owner-chemistry]-[ccl.net <mailto: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 <http://gmail.com>
> <owner-chemistry|*|ccl.net <mailto:owner-chemistry%7C*%7Cccl.net>>
> wrote:
>
>
> Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!gmail.com
> <http://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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<p>Dear Sumangla,</p>
<p>please look for SurfCrossOpt and SurfCrossNumFreq in the ORCA
manual.</p>
<p>Best regards,</p>
<p>Christoph<br>
</p>
<br>
<div class="moz-cite-prefix">On 01.12.21 11:15, Sumangla Arora
arorasumangla**gmail.com wrote:<br>
</div>
<blockquote type="cite"
cite="mid:-id%234w7-54522-211201051306-6897-ElUPykEMPxfmYM7Ji2Eucg[#]server.ccl.net">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr"><br>
I am sorry, my question was confusing.<br>
What I meant was:<br>
I need to find a transition state between peroxo (triplet) and
oxo (singlet).<br>
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.<br>
<div><br>
</div>
<div><br>
</div>
<div>Thanks</div>
<div>Sumangla</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Dec 1, 2021 at 1:59 PM
Peter Jarowski peterjarowski+*+<a href="http://gmail.com"
moz-do-not-send="true">gmail.com</a> <<a
href="mailto:owner-chemistry]-[ccl.net"
moz-do-not-send="true">owner-chemistry]-[ccl.net</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Hi Sumangla:</div>
<div><br>
</div>
<div>Thanks for the question.<br>
</div>
<div><br>
</div>
<div>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. <br>
</div>
<div><br>
</div>
<div>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).</div>
<div><br>
</div>
<div>Happy if anyone disagrees as this is a topic of
interest to me that I have struggled with.<br>
</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div>Peter<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Dec 1, 2021 at
7:31 AM SUMANGLA ARORA arorasumangla{:}<a
href="http://gmail.com" target="_blank"
moz-do-not-send="true">gmail.com</a> <<a
href="mailto:owner-chemistry%7C*%7Cccl.net"
target="_blank" moz-do-not-send="true">owner-chemistry|*|ccl.net</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><br>
Sent to CCL by: "SUMANGLA ARORA" [arorasumangla!^!<a
href="http://gmail.com" rel="noreferrer"
target="_blank" moz-do-not-send="true">gmail.com</a>]<br>
Dear All,<br>
The Cu2O2 core can exist in two isomeric forms; oxo and
peroxo.<br>
Peroxo is triplet whereas oxo is a close shell singlet.
How can we connect <br>
these two different forms having different
multiplicities?<br>
<br>
<br>
Thanks<br>
Sumangla<br>
<br>
<br>
<br<br>
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