From owner-chemistry@ccl.net Tue Jun 28 08:30:00 2016 From: "teja reddy reddyteja80%gmail.com" To: CCL Subject: CCL: correct transition state or not Message-Id: <-52254-160628072752-27327-Y3+LkutTprQ10dlPkngi1Q|server.ccl.net> X-Original-From: teja reddy Content-Type: multipart/related; boundary=001a113d6a0a1ede02053654edd6 Date: Tue, 28 Jun 2016 16:57:46 +0530 MIME-Version: 1.0 Sent to CCL by: teja reddy [reddyteja80~~gmail.com] --001a113d6a0a1ede02053654edd6 Content-Type: multipart/alternative; boundary=001a113d6a0a1eddff053654edd5 --001a113d6a0a1eddff053654edd5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear friends, =E2=80=8BI have optimized TBP transition state which is showi= ng -216cm-1 negative frequency but is showing only 9 points on the curve like shown below. can anyone help me is it a correct transition state [image: Inline images 1] --001a113d6a0a1eddff053654edd5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
De= ar friends, =E2=80=8BI have optimized TBP transition state which is showing= -216cm-1 negative frequency but is showing only 9 points on the curve like= shown below. can anyone help me is it a correct transition state
3D"Inline<= i>


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eu1yIVQBAGArfSRC9ccffkI/+ein9NEne2rg0hL80i/9klwYQhUAALbSr7/yLfrGt/4Dvfq7P6bG //mf0Xe/+119z+LMJl80/wIAwE5ot9v0ne98h7rdrl6zXAhVAACAmMwmX/M2JikHAICNxJOUJ2nW JOVuEy8HaNhthCoAAIABoQoAAJAC6FMFAABIyN4H7RdRUwUAAFgY0f8Pv2raZV7mqO4AAAAASUVO RK5CYII= --001a113d6a0a1ede02053654edd6-- From owner-chemistry@ccl.net Tue Jun 28 09:50:01 2016 From: "Partha Sengupta anapspsmo##gmail.com" To: CCL Subject: CCL: NBO Message-Id: <-52255-160628091107-3534-S5DP2V3Cp4c5An05uBXT6g~~server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a1137c5163070e60536565ecb Date: Tue, 28 Jun 2016 18:40:58 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo- -gmail.com] --001a1137c5163070e60536565ecb Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I have five structures. Will you help me doing the NBO of those species? PSSengupta On Sun, Jun 26, 2016 at 10:44 PM, Wojciech Kolodziejczyk dziecial],[ icnanotox.org wrote: > What is your problem? > 26 cze 2016 11:43 "Partha Sengupta anapspsmo]=3D[gmail.com" < > owner-chemistry_-_ccl.net> napisa=C5=82(a): > >> Friends, Is there any one who can help me doing some NBO analysis with >> NBO 6 package. >> Partha >> >> -- >> >> >> *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya= , >> Burdwan* >> > --=20 *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --001a1137c5163070e60536565ecb Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I have five structures. Will you help me doing the NB= O of those species?
PSSengupta

On Sun, Jun 26, 2016 at 10:44 PM, Wojciech = Kolodziejczyk dziecial],[icnanotox.org= <owner-chemistry~~ccl.net> wrote:

What is your problem?

26 cze 2016 11:43 "Partha Sengupta anapspsm= o]=3D[gmail.com" &l= t;owner-chem= istry_-_ccl.net> napisa=C5=82(a):
Friends, Is there any one who ca= n help me doing some NBO analysis with NBO 6 package.
Partha

--
Dr. Partha Sarathi Sengupta
Associate Prof= essor
Vivekananda Mahavidyalaya, Burdwan



--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekana= nda Mahavidyalaya, Burdwan
--001a1137c5163070e60536565ecb-- From owner-chemistry@ccl.net Tue Jun 28 11:12:01 2016 From: "Tobias Kraemer t.kraemer~!~hw.ac.uk" To: CCL Subject: CCL: correct transition state or not Message-Id: <-52256-160628110106-17563-GCUTlXm1ZnD3BSNkVcy55A{}server.ccl.net> X-Original-From: "Tobias Kraemer" Date: Tue, 28 Jun 2016 11:01:05 -0400 Sent to CCL by: "Tobias Kraemer" [t.kraemer:_:hw.ac.uk] Dear Teja, At first glance this looks like a reasonable IRC, quite flat around the TS (not sure what the outlier means). A reasonable thing to do next is to optimize the last point of the IRC (1.8 on the X-coordinate) and see where this leads you. Of course you should also run the IRC job for the other direction (reverse or forward, whichever way you look at this) and do the same thing here, optimize the last point on the trajectory. Inspection of these optimized structures help you to confirm if the TS is reasonable and the one you were looking for. I often look the at the animation of the imaginary mode itself, this tells me already if this TS corresponds to the desired reaction coordinate. You can also do a quick version of the above protocol, displace the TS geometry by a small increment in both directions of the TS along the imaginary mode (use GaussView to do this), and optimize these new (initial) geometries to their nearest minima. In the end, it is a combination of visual inspection of the TS as well as the ground state geometries which will reveal if this is the right TS for the reaction. Hope this helps Tobi Dr. Tobias Kraemer MRSC Research Associate Institute of Chemical Sciences School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS United Kingdom email: t.kraemer[-]hw.ac.uk phone: +44 (0)131 451 3259 > "teja reddy reddyteja80%gmail.com" wrote: > > Sent to CCL by: teja reddy [reddyteja80~~gmail.com] > --001a113d6a0a1ede02053654edd6 > Content-Type: multipart/alternative; boundary=001a113d6a0a1eddff053654edd5 > > --001a113d6a0a1eddff053654edd5 > Content-Type: text/plain; charset=UTF-8 > Content-Transfer-Encoding: quoted-printable > > Dear friends, =E2=80=8BI have optimized TBP transition state which is showi= > ng > -216cm-1 negative frequency but is showing only 9 points on the curve like > shown below. can anyone help me is it a correct transition state > [image: Inline images 1] > > --001a113d6a0a1eddff053654edd5 > Content-Type: text/html; charset=UTF-8 > Content-Transfer-Encoding: quoted-printable > >
De= > ar friends, =E2=80=8BI have optimized TBP transition state which is showing= > -216cm-1 negative frequency but is showing only 9 points on the curve like= > shown below. can anyone help me is it a correct transition state
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Vvo3//uv0+v/4r+g11/+z+lfnfwDunXrlr4nWX/2Z38mF4ZQBQCArcTnqX74o7+hH//ob+nDv/9 P > eu1yIVQBAGArfSRC9ccffkI/+ein9NEne2rg0hL80i/9klwYQhUAALbSr7/yLfrGt/4Dvfq7P6b G > //mf0Xe/+119z+LMJl80/wIAwE5ot9v0ne98h7rdrl6zXAhVAACAmMwmX/M2JikHAICNxJOUJ2n W > JOVuEy8HaNhthCoAAIABoQoAAJAC6FMFAABIyN4H7RdRUwUAAFgY0f8Pv2raZV7mqO4AAAAASUV O > RK5CYII= > --001a113d6a0a1ede02053654edd6-- > > From owner-chemistry@ccl.net Tue Jun 28 14:26:01 2016 From: "teja reddy reddyteja80]=[gmail.com" To: CCL Subject: CCL: correct transition state or not Message-Id: <-52257-160628130953-31559-xMFnDSYB5PWkSHn8UzDnNw()server.ccl.net> X-Original-From: teja reddy Content-Type: multipart/alternative; boundary=001a113deff4117613053659b409 Date: Tue, 28 Jun 2016 22:39:44 +0530 MIME-Version: 1.0 Sent to CCL by: teja reddy [reddyteja80!A!gmail.com] --001a113deff4117613053659b409 Content-Type: text/plain; charset=UTF-8 thank you Dear Dr. Tobias Kraemer , I have tried both forward and reverse and optimized the last point geometry on IRC, in each case it is optimized as product intermediate. can any one suggest regarding this Correct transition state characterization. On 28 June 2016 at 20:31, Tobias Kraemer t.kraemer~!~hw.ac.uk < owner-chemistry/a\ccl.net> wrote: > > Sent to CCL by: "Tobias Kraemer" [t.kraemer:_:hw.ac.uk] > Dear Teja, > > > At first glance this looks like a reasonable IRC, quite flat around the TS > (not sure what the outlier means). A reasonable thing to do next is to > optimize the last point of the IRC (1.8 on the X-coordinate) and see where > this leads you. Of course you should also run the IRC job for the other > direction (reverse or forward, whichever way you look at this) and do the > same thing here, optimize the last point on the trajectory. Inspection of > these optimized structures help you to confirm if the TS is reasonable and > the one you were looking for. I often look the at the animation of the > imaginary mode itself, this tells me already if this TS corresponds to the > desired reaction coordinate. You can also do a quick version of the above > protocol, displace the TS geometry by a small increment in both directions > of the TS along the imaginary mode (use GaussView to do this), and optimize > these new (initial) geometries to their nearest minima. In the end, it is a > combination of visual inspection of the TS as well as the ground state > geometries which will reveal if this is the right TS for the reaction. > > Hope this helps > > > Tobi > > > > Dr. Tobias Kraemer MRSC > Research Associate > Institute of Chemical Sciences > School of Engineering & Physical Sciences > Heriot-Watt University > Edinburgh EH14 4AS > United Kingdom > email: t.kraemer a hw.ac.uk > phone: +44 (0)131 451 3259 > > > "teja reddy reddyteja80%gmail.com" wrote: > > > > Sent to CCL by: teja reddy [reddyteja80~~gmail.com] > > --001a113d6a0a1ede02053654edd6 > > Content-Type: multipart/alternative; > boundary=001a113d6a0a1eddff053654edd5 > > > > --001a113d6a0a1eddff053654edd5 > > Content-Type: text/plain; charset=UTF-8 > > Content-Transfer-Encoding: quoted-printable > > > > Dear friends, =E2=80=8BI have optimized TBP transition state which is > showi= > > ng > > -216cm-1 negative frequency but is showing only 9 points on the curve > like > > shown below. can anyone help me is it a correct transition state > > [image: Inline images 1] > > > > --001a113d6a0a1eddff053654edd5 > > Content-Type: text/html; charset=UTF-8 > > Content-Transfer-Encoding: quoted-printable > > > >
style=3D"color:rgb(0,0,0)">De= > > ar friends, =E2=80=8BI have optimized TBP transition state which is > showing= > > -216cm-1 negative frequency but is showing only 9 points on the curve > like= > > shown below. can anyone help me is it a correct transition state
> > class=3D"gmail_default" style=3D"color:rgb(0,0,0)"> heig= > > ht=3D"434" alt=3D"Inline images 1" src=3D"cid:ii_15596c33e3e5b53d"> > <= > > i>
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--------------------------- * Venkata Pera Reddy B.* * Research scholar* * Dept. of Chemistry* * National Institute of Technology* * Durgapur**-713209,W.B, India* --001a113deff4117613053659b409 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
th= ank you Dear=C2=A0 =C2=A0Dr. Tobias Kraemer ,
I have tried both forward and reverse and o= ptimized the last point geometry on IRC, in each case it is optimized as pr= oduct intermediate. can any one suggest regarding this Correct transition s= tate characterization.

On 28 June 2016 at 20:31, Tobias Kraemer t.kraemer~!~<= a href=3D"http://hw.ac.uk">hw.ac.uk <owner-chemistry/a\ccl.net= > wrote:

Sent to CCL by: "Tobias=C2=A0 Kraemer" [t.kraemer:_:hw.ac.uk]
Dear Teja,


At first glance this looks like a reasonable IRC, quite flat around the TS<= br> (not sure what the outlier means). A reasonable thing to do next is to
optimize the last point of the IRC (1.8 on the X-coordinate) and see where<= br> this leads you. Of course you should also run the IRC job for the other
direction (reverse or forward, whichever way you look at this) and do the same thing here, optimize the last point on the trajectory. Inspection of these optimized structures help you to confirm if the TS is reasonable and<= br> the one you were looking for. I often look the at the animation of the
imaginary mode itself, this tells me already if this TS corresponds to the<= br> desired reaction coordinate. You can also do a quick version of the above protocol, displace the TS geometry by a small increment in both directions<= br> of the TS along the imaginary mode (use GaussView to do this), and optimize=
these new (initial) geometries to their nearest minima. In the end, it is a=
combination of visual inspection of the TS as well as the ground state
geometries which will reveal if this is the right TS for the reaction.

Hope this helps


Tobi



Dr. Tobias Kraemer MRSC
Research Associate
Institute of Chemical Sciences
School of Engineering & Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS
United Kingdom
email: t.kraemer a hw.ac.uk
phone: +44 (0)131 451 3259

> "teja reddy reddyteja80%gmail.com"=C2=A0 wrote:
>
> Sent to CCL by: teja reddy [reddyteja80~~gmail.com]
> --001a113d6a0a1ede02053654edd6
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>
> Dear friends, =3DE2=3D80=3D8BI have optimized TBP transition state whi= ch is
showi=3D
> ng
> -216cm-1 negative frequency but is showing only 9 points on the = curve
like
> shown below. can anyone help me is it a correct transition state
> [image: Inline images 1]
>
> --001a113d6a0a1eddff053654edd5
> Content-Type: text/html; charset=3DUTF-8
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> <div dir=3D3D"ltr"><div class=3D3D"gmail_defau= lt"
style=3D3D"color:rgb(0,0,0)">De=3D
> ar friends, =3DE2=3D80=3D8BI have optimized TBP transition state which= is
showing=3D
>=C2=A0 -216cm-1 negative frequency but is showing only 9 points o= n the curve
like=3D
>=C2=A0 shown below. can anyone help me is it a correct transition state= </div>
<div=3D
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--001a113deff4117613053659b409-- From owner-chemistry@ccl.net Tue Jun 28 17:04:00 2016 From: "Tandon Swetanshu tandons-,-tcd.ie" To: CCL Subject: CCL: Coupling constant (Jab) - Why more unpaired electrons means a smaller coupling? Message-Id: <-52258-160628155323-8859-6sf86EDJXnJ6JI0ARq/now{=}server.ccl.net> X-Original-From: Tandon Swetanshu Content-Type: multipart/alternative; boundary=94eb2c12483cfdaf8605365bfc6f Date: Tue, 28 Jun 2016 20:53:17 +0100 MIME-Version: 1.0 Sent to CCL by: Tandon Swetanshu [tandons::tcd.ie] --94eb2c12483cfdaf8605365bfc6f Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Henrique, Thanks a lot for the insight. I have a small doubt. Before obtaining the susceptibility curve, we need to obtain the coupling constant. So can't we just compare the calculated coupling constants with the experimental ones? Thanks again, Swetanshu. On 26 June 2016 at 22:05, Henrique C. S. Junior henriquecsj(~)gmail.com < owner-chemistry=-=ccl.net> wrote: > Hi, Swetanshu, > It is not an easy task to decide what configuration is correct to describ= e > the magnetic couplings in a polynuclear system. The best approach is to > compare the various solutions with an experimental magnetic susceptibilit= y > curve using a statistical fit software (like origin). > > > > ---------- > *Henrique C. S. Junior* > Qu=C3=ADmico Industrial - UFRRJ > Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ > Centro de Processamento de Dados - PMP > > > ------------------------------ > From: owner-chemistry=C3=8Cl.net > To: henriquecsjgmail.com > Subject: CCL: Coupling constant (Jab) - Why more unpaired electrons means > a smaller coupling? > Date: Fri, 24 Jun 2016 11:45:36 +0100 > > Hi All, > > I have a question somewhat related to this topic. When working out the J > values in a system with more than 3 metal atoms, there are many different > solutions. Each solutions is obtained by choosing a different set of > equations. From the above discussion it seems to me that the large > differeence in the solutions are due to the large number of unpaired > electrons and the reduction in the spacing between levels at higher energ= y. > Due to this, depending upon the states under consideration the J values > obtained would differ (please correct me if I am wrong). But how does one > decide as to which set of solution is appropriate. > > Thanks, > Swetanshu. > > On 12 June 2016 at 00:27, James Buchwald buchwja/rpi.edu < > owner-chemistry,ccl.net> wrote: > > Hi Henrique, > > The diminishing Jab that you're predicting assumes that (E[HS] - E[BS]) > does not grow as quickly as the spin term in the denominator. Depending = on > the system, this is not necessarily the case, and the energy spacing can > grow faster. > > The reason that the equations appear to cause this is that the > Heisenberg-Dirac-van Vleck Hamiltonian (which the three equations were > derived from) has a "spin ladder" of solutions ranging from the low-spin = to > the high-spin states. If your low-spin state is a singlet, you'll also > have triplets, pentets, and so on until you reach the high-spin state. > Similarly, if you start from a doublet, you'll have intermediate quartets= , > etc. > > As you introduce more and more unpaired electrons, the spin of the > high-spin state increases - but all of the intermediate states between th= e > high-spin and low-spin limits still exist. You can work out the splittin= g > between these individual states in terms of J, and what ends up happening > is that the states spread out. The denominator essentially corrects for > that spacing, rather than saying anything about the strength of the > magnetic coupling. > > Best, > James > > On 06/11/2016 05:54 PM, Henrique C. S. Junior henriquecsj-x-gmail.com > wrote: > > I hope this is not a "homework" question, but I'm having a bad time tryin= g > to figure this out. > Available literature proposes 3 equations to calculate the coupling > constant during a Broken-Symmetry approach: > > J(1) =3D -(E[HS]-E[BS])/Smax**2 > J(2) =3D -(E[HS]-E[BS])/(Smax*(Smax+1)) > J(3) =3D -(E[HS]-E[BS])/(HS-BS) > > I'm intrigued by the fact that, from the equations, the more the system > have unpaired electrons, the minor will be Jab. Why does this happen? > Doesn't more unpaired electrons increase magnetic momenta (and an increas= e > in magnetic coupling)? > > -- > *Henrique C. S. Junior* > Qu=C3=ADmico Industrial - UFRRJ > Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ > Centro de Processamento de Dados - PMP > > > -- > James R. Buchwald > Doctoral Candidate, Theoretical Chemistry > Dinolfo Laboratory > Dept. of Chemistry and Chemical Biology > Rensselaer Polytechnic Institutehttp://www.rpi.edu/~buchwj > > > --94eb2c12483cfdaf8605365bfc6f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Henrique,

Thanks a lot for = the insight. I have a small doubt. Before obtaining the susceptibility curv= e, we need to obtain the coupling constant. So can't we just compare th= e calculated coupling constants with the experimental ones?

T= hanks again,
Swetanshu.

On 26 June 2016 at 22:05, Henrique C. S. Junior he= nriquecsj(~)gmail.com &l= t;owner-chemis= try=-=ccl.net> wrote:
Hi, S= wetanshu,
It is not an easy task to d= ecide what configuration is correct to describe the magnetic couplings in a= polynuclear system. The best approach is to compare the various solutions = with an experimental magnetic susceptibility curve using a statistical fit = software (like origin).



-= ---------
Henri= que C. S. Junior
Qu=C3=ADmico Industrial - UFRRJ
Mestrando em Qu=C3=ADmica Inorg=C3= =A2nica - UFRRJ
Centro de Processamento de Dados - PMP


= > From: owner-chemistry=C3=8Cl.net
To: henriquecsjgmail.com
Subject: CCL: Coupling c= onstant (Jab) - Why more unpaired electrons means a smaller coupling?
Da= te: Fri, 24 Jun 2016 11:45:36 +0100

Hi All,
I have a question somewhat related to this topic. When working = out the J values in a system with more than 3 metal atoms, there are many d= ifferent solutions.=C2=A0 Each solutions is obtained by choosing a differen= t set of equations. From the above discussion it seems to me that the large= differeence in the solutions are due to the large number of unpaired elect= rons and the reduction in the spacing between levels at higher energy. Due = to this, depending upon the states under consideration the J values obtaine= d would differ (please correct me if I am wrong). But how does one decide a= s to which set of solution is appropriate.

Th= anks,
Swetanshu.

On 12 June 2016 at 00:27, Jam= es Buchwald buchwja/rpi.edu <owner-chemistry,ccl.net> wrote:
=20 =20 =20
Hi Henrique,

The diminishing Jab that you're predicting assumes that (E[HS] - E[BS]) does not grow as quickly as the spin term in the denominator.=C2=A0 Depending on the system, this is not necessarily the case, and the energy spacing can grow faster.

The reason that the equations appear to cause this is that the Heisenberg-Dirac-van Vleck Hamiltonian (which the three equations were derived from) has a "spin ladder" of solutions ranging f= rom the low-spin to the high-spin states.=C2=A0 If your low-spin state is a singlet, you'll also have triplets, pentets, and so on until you reach the high-spin state.=C2=A0 Similarly, if you start from a doublet= , you'll have intermediate quartets, etc.

As you introduce more and more unpaired electrons, the spin of the high-spin state increases - but all of the intermediate states between the high-spin and low-spin limits still exist.=C2=A0 You can wo= rk out the splitting between these individual states in terms of J, and what ends up happening is that the states spread out.=C2=A0 The denominator essentially corrects for that spacing, rather than saying anything about the strength of the magnetic coupling.

Best,
James

On 06/11/2016 05:54 PM, Henrique C. S. Junior h= enriquecsj-x-gmail.com wrote:
I hope this is not a "homework" question, but I'm= having a bad time trying to figure this out.
Available literature proposes 3 equations to calculate the coupling constant during a Broken-Symmetry approach:

J(1) =3D -(E[HS]-E[BS])/Smax**2
J(2) =3D -(E[HS]-E[BS])/(Smax*(Smax+1))
J(3) =3D -(E[HS]-E[BS])/(<S**2>HS-<S**2>BS)

I'm intrigued by the fact that, from the equations, the more the system have unpaired electrons, the minor will be Jab. Why does this happen? Doesn't more unpaired electrons increase magnetic momenta (and an increase in magnetic coupling)?

--
<= font face=3D"monospace, monospace">Henrique C. S= . Junior
Qu=C3=ADmico Industrial - UFRRJ
<= font face=3D"monospace, monospace">Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ
Centro de Processamento de Dados - PMP

--=20
James R. Buchwald
Doctoral Candidate, Theoretical Chemistry
Dinolfo Laboratory
Dept. of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute
http://www.rpi.edu=
/~buchwj


--94eb2c12483cfdaf8605365bfc6f-- From owner-chemistry@ccl.net Tue Jun 28 17:39:00 2016 From: "Dr. Robert Molt r.molt.chemical.physics(a)gmail.com" To: CCL Subject: CCL: correct transition state or not Message-Id: <-52259-160628160404-9500-IjGPtZdnRh5hn9Pq31LHhA(~)server.ccl.net> X-Original-From: "Dr. Robert Molt" Content-Type: multipart/alternative; boundary="------------1EAAEFE951C29BA91A07A9DF" Date: Tue, 28 Jun 2016 21:03:51 +0100 MIME-Version: 1.0 Sent to CCL by: "Dr. Robert Molt" [r.molt.chemical.physics . gmail.com] This is a multi-part message in MIME format. --------------1EAAEFE951C29BA91A07A9DF Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Constraints on the structure to ''keep it on course'' during the TS search can be very helpful. Constraint the critical distance/angle during the search, take that result, re-optimize without constraint. Calculating force constants frequently can help On 28/06/2016 18:09, teja reddy reddyteja80]=[gmail.com wrote: > thank you Dear Dr. Tobias Kraemer , > I have tried both forward and reverse and optimized the last point > geometry on IRC, in each case it is optimized as product intermediate. > can any one suggest regarding this Correct transition state > characterization. > > On 28 June 2016 at 20:31, Tobias Kraemer t.kraemer~!~hw.ac.uk > > wrote: > > > Sent to CCL by: "Tobias Kraemer" [t.kraemer:_:hw.ac.uk > ] > Dear Teja, > > > At first glance this looks like a reasonable IRC, quite flat > around the TS > (not sure what the outlier means). A reasonable thing to do next is to > optimize the last point of the IRC (1.8 on the X-coordinate) and > see where > this leads you. Of course you should also run the IRC job for the > other > direction (reverse or forward, whichever way you look at this) and > do the > same thing here, optimize the last point on the trajectory. > Inspection of > these optimized structures help you to confirm if the TS is > reasonable and > the one you were looking for. I often look the at the animation of the > imaginary mode itself, this tells me already if this TS > corresponds to the > desired reaction coordinate. You can also do a quick version of > the above > protocol, displace the TS geometry by a small increment in both > directions > of the TS along the imaginary mode (use GaussView to do this), and > optimize > these new (initial) geometries to their nearest minima. In the > end, it is a > combination of visual inspection of the TS as well as the ground state > geometries which will reveal if this is the right TS for the reaction. > > Hope this helps > > > Tobi > > > > Dr. Tobias Kraemer MRSC > Research Associate > Institute of Chemical Sciences > School of Engineering & Physical Sciences > Heriot-Watt University > Edinburgh EH14 4AS > United Kingdom > email: t.kraemer a hw.ac.uk > phone: +44 (0)131 451 3259 > > > "teja reddy reddyteja80%gmail.com " wrote: > > > > Sent to CCL by: teja reddy [reddyteja80~~gmail.com > ] > > --001a113d6a0a1ede02053654edd6 > > Content-Type: multipart/alternative; > boundary=001a113d6a0a1eddff053654edd5 > > > > --001a113d6a0a1eddff053654edd5 > > Content-Type: text/plain; charset=UTF-8 > > Content-Transfer-Encoding: quoted-printable > > > > Dear friends, =E2=80=8BI have optimized TBP transition state > which is > showi= > > ng > > -216cm-1 negative frequency but is showing only 9 points on the curve > like > > shown below. can anyone help me is it a correct transition state > > [image: Inline images 1] > > > > --001a113d6a0a1eddff053654edd5 > > Content-Type: text/html; charset=UTF-8 > > Content-Transfer-Encoding: quoted-printable > > > >
style=3D"color:rgb(0,0,0)">De= > > ar friends, =E2=80=8BI have optimized TBP transition state which is > showing= > > -216cm-1 negative frequency but is showing only 9 points on the curve > like= > > shown below. can anyone help me is it a correct transition > state
> > class=3D"gmail_default" style=3D"color:rgb(0,0,0)"> width=3D"469" > heig= > > ht=3D"434" alt=3D"Inline images 1" > src=3D"cid:ii_15596c33e3e5b53d"> > <= > > i>
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Constraints on the structure to ''keep it on course'' during the TS search can be very helpful. Constraint the critical distance/angle during the search, take that result, re-optimize without constraint. Calculating force constants frequently can help


On 28/06/2016 18:09, teja reddy reddyteja80]=[gmail.com wrote:
thank you Dear   Dr. Tobias Kraemer ,
I have tried both forward and reverse and optimized the last point geometry on IRC, in each case it is optimized as product intermediate. can any one suggest regarding this Correct transition state characterization.

On 28 June 2016 at 20:31, Tobias Kraemer t.kraemer~!~hw.ac.uk <owner-chemistry_._ccl.net> wrote:

Sent to CCL by: "Tobias  Kraemer" [t.kraemer:_:hw.ac.uk]
Dear Teja,


At first glance this looks like a reasonable IRC, quite flat around the TS
(not sure what the outlier means). A reasonable thing to do next is to
optimize the last point of the IRC (1.8 on the X-coordinate) and see where
this leads you. Of course you should also run the IRC job for the other
direction (reverse or forward, whichever way you look at this) and do the
same thing here, optimize the last point on the trajectory. Inspection of
these optimized structures help you to confirm if the TS is reasonable and
the one you were looking for. I often look the at the animation of the
imaginary mode itself, this tells me already if this TS corresponds to the
desired reaction coordinate. You can also do a quick version of the above
protocol, displace the TS geometry by a small increment in both directions
of the TS along the imaginary mode (use GaussView to do this), and optimize
these new (initial) geometries to their nearest minima. In the end, it is a
combination of visual inspection of the TS as well as the ground state
geometries which will reveal if this is the right TS for the reaction.

Hope this helps


Tobi



Dr. Tobias Kraemer MRSC
Research Associate
Institute of Chemical Sciences
School of Engineering & Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS
United Kingdom
email: t.kraemer a hw.ac.uk
phone: +44 (0)131 451 3259

> "teja reddy reddyteja80%gmail.com"  wrote:
>
> Sent to CCL by: teja reddy [reddyteja80~~gmail.com]
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> Dear friends, =E2=80=8BI have optimized TBP transition state which is
showi=
> ng
> -216cm-1 negative frequency but is showing only 9 points on the curve
like
> shown below. can anyone help me is it a correct transition state
> [image: Inline images 1]
>
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> <div dir=3D"ltr"><div class=3D"gmail_default"
style=3D"color:rgb(0,0,0)">De=
> ar friends, =E2=80=8BI have optimized TBP transition state which is
showing=
>  -216cm-1 negative frequency but is showing only 9 points on the curve
like=
>  shown below. can anyone help me is it a correct transition state</div>
<div=
>  class=3D"gmail_default" style=3D"color:rgb(0,0,0)"><img width=3D"469"
heig=
> ht=3D"434" alt=3D"Inline images 1" src=3D"cid:ii_15596c33e3e5b53d"><b>
</b><=
> i></i><u></u><sub></sub><sup></sup><strike></strike><br clear=3D"all">
</div=
> ><b></b><br><div class=3D"gmail_signature" data-
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> ir=3D"ltr"><div><span style=3D"font-family:courier new,monospace"><b><i>
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>  </font></i></b></span></div></div></div></div></div></div></div></div>
> </div>
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--
A GENTLE WORD, A KIND LOOK, A GOOD-NATURED SMILE CAN WORK WONDERS AND ACCOMPLISH
             ---------------------------
                Venkata Pera Reddy B.
                Research scholar
                Dept. of Chemistry
                National Institute of Technology
                Durgapur-713209,W.B, India

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