Thank you All

Yes, Prof. Neese and Prof. = Christoph, as per your suggestion, I have done that calculation using O= rca 5.0. And I believe the problem in SCF convergence is no more there.
=
I will go through the manual and read about Minimum energy crossing poi= nt (MECP), SurfCrossOpt and SurfCrossNumFreq.
In MECP, I have one more q= uery How will I prove that this is the actual MECP between two surfaces? Li= ke in TS search, we can do IRC and say this is the real TS by looking at th= e connecting intermediate.

Thank you, Prof. Swart, for sugges= ting and sharing the book will go through it.

Yes, Prof.=C2= =A0Antonio, in this, I need to connect two potential energy surfaces= .

Thank you Prof. Jarowski for your answer but th= e language of my question was confusing at that time, sorry for that.

Thanks

Sumangla

On Wed, Dec 1, 2021 at 11:06 PM Christoph Riplinger christoph.riplinger()= gmail.com <owner-chemistry * ccl.net> wrote:

=20 =20 =20

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.c= om wrote:

=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.

Thanks

Sumangla

On Wed, Dec 1, 2021 at 1:59 P= M 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= 9; somewhere with a '3' and putting both the singlet com= plex 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=C2=A0 ARORA" [arorasuma= ngla!^!gm= ail.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:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message

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=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/= chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

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--0000000000005e732e05d22489cb-- From owner-chemistry@ccl.net Thu Dec 2 02:51:00 2021 From: "Sumangla Arora arorasumangla|gmail.com" To: CCL Subject: CCL: Connection of two different forms having different multiplicities Message-Id: <-54527-211202022111-21626-GCUcejhP4Bz0gSj/ofO6Tw[]server.ccl.net> X-Original-From: Sumangla Arora Content-Type: multipart/alternative; boundary="0000000000001b936705d224a2d0" Date: Thu, 2 Dec 2021 12:53:36 +0530 MIME-Version: 1.0 Sent to CCL by: Sumangla Arora [arorasumangla=-=gmail.com] --0000000000001b936705d224a2d0 Content-Type: text/plain; charset="UTF-8" Thank you All Yes, *Prof. Neese* and *Prof. Christoph*, as per your suggestion, I have done that calculation using Orca 5.0. And I believe the problem in SCF convergence is no more there. I will go through the manual and read about Minimum energy crossing point (MECP), SurfCrossOpt and SurfCrossNumFreq. In MECP, I have one more query How will I prove that this is the actual MECP between two surfaces? Like in TS search, we can do IRC and say this is the real TS by looking at the connecting intermediate. Thank you, *Prof. Swart*, for suggesting and sharing the book will go through it. Yes, *Prof.* *Antonio*, in this, I need to connect two potential energy surfaces. Thank you *Prof. Jarowski* for your answer but the language of my question was confusing at that time, sorry for that. Thanks Sumangla On Thu, Dec 2, 2021 at 12:46 PM Sumangla Arora wrote: > Thank you All > > Yes, *Prof. Neese* and *Prof. Christoph*, as per your suggestion, I have > done that calculation using Orca 5.0. And I believe the problem in SCF > convergence is no more there. > > I will go through the manual and read about Minimum energy crossing point > (MECP), SurfCrossOpt and SurfCrossNumFreq. > In MECP, I have one more query How will I prove that this is the actual > MECP between two surfaces? Like in TS search, we can do IRC and say this is > the real TS by looking at the connecting intermediate. > > Thank you, *Prof. Swart*, for suggesting and sharing the book will go > through it. > > Yes, *Prof.* *Antonio*, in this, I need to connect two potential energy > surfaces. > > Thank you *Prof. Jarowski* for your answer but the language of my > question was confusing at that time, sorry for that. > > Thanks > Sumangla > > > On Wed, Dec 1, 2021 at 11:06 PM Christoph Riplinger christoph.riplinger() > gmail.com wrote: > >> 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 >>> 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>>>> >>>> >>>> --0000000000001b936705d224a2d0 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Thank you All

Yes,=C2=A0Prof. Neese=C2=A0and= =C2=A0Prof. Christoph, as per your suggestion, I have done that calc= ulation using Orca 5.0. And I believe the problem in SCF convergence is no = more there.

I will go through the manual and read about Minimum ener= gy crossing point (MECP), SurfCrossOpt and SurfCrossNumFreq.
In MECP, I = have one more query How will I prove that this is the actual MECP between t= wo surfaces? Like in TS search, we can do IRC and say this is the real TS b= y looking at the connecting intermediate.

Thank you,=C2=A0Prof. S= wart, for suggesting and sharing the book will go through it.

Ye= s,=C2=A0Prof.=C2=A0Antonio, in this, I need to connect two po= tential energy surfaces.

Thank you=C2=A0Prof. Jarowsk= i=C2=A0for your answer but the language of my question was confusing at= that time, sorry for that.

Thanks

Sumangla

On Thu, Dec 2, 2021 at 1= 2:46 PM Sumangla Arora <arora= sumangla~~gmail.com> wrote:

Thank you All

Yes, Prof. Neese= and Prof. Christoph, as per your suggestion, I have done that c= alculation using Orca 5.0. And I believe the problem in SCF convergence is = no more there.

I will go through the manual and read about Minimum e= nergy crossing point (MECP), SurfCrossOpt and SurfCrossNumFreq.
In MECP,= I have one more query How will I prove that this is the actual MECP betwee= n two surfaces? Like in TS search, we can do IRC and say this is the real T= S by looking at the connecting intermediate.

Thank you, Prof. Swa= rt, for suggesting and sharing the book will go through it.

Yes,= Prof.=C2=A0Antonio, in this, I need to connect two potential= energy surfaces.

Thank you Prof. Jarowski for yo= ur answer but the language of my question was confusing at that time, sorry= for that.

Thanks
Sumangla

On Wed, Dec 1, 2021 at 11:06 PM Christoph Riplinger chris= toph.riplinger()gmail.com <owner-ch= emistry~~ccl.net> wrote:

=20 =20 =20

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.c= om wrote:

=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.

Thanks

Sumangla

On Wed, Dec 1, 2021 at 1:59 P= M 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= 9; somewhere with a '3' and putting both the singlet com= plex 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=C2=A0 ARORA" [arorasuma= ngla!^!gm= ail.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:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/= chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server= .ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.ne= t/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt<= /a>

RTFI: http://www.ccl.net/chemistr= y/aboutccl/instructions/