From owner-chemistry@ccl.net Mon Nov 22 00:53:01 2021 From: "Sumangla Arora arorasumangla:+:gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54508-211120061849-13312-5vKyCiQ684sKE273CwxLpQ_-_server.ccl.net> X-Original-From: Sumangla Arora Content-Type: multipart/alternative; boundary="000000000000c6e90105d1368df6" Date: Sat, 20 Nov 2021 16:50:56 +0530 MIME-Version: 1.0 Sent to CCL by: Sumangla Arora [arorasumangla]-[gmail.com] --000000000000c6e90105d1368df6 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Thanks to All. *Tatiana*, Orca printed the warning as *Ulrike* also mentioned. Yes, *Mariusz *you are right, I have increased SCF-maxiter. In addition, I want to ask one more thing if the structure got optimized at the given SCF maxiter without any error. Then, why frequency calculation is showing SCF convergence error? *Christoph*, as per your suggestion, I will use the ORCA 5.0. I have one more query. Can we restart the frequency calculation from the point it got stopped? Thanks Sumangla On Sat, Nov 20, 2021 at 7:01 AM Christoph Riplinger christoph.riplinger-,- gmail.com wrote: > > Sent to CCL by: Christoph Riplinger [christoph.riplinger-,-gmail.com] > Thanks! > > A meaningful warning was printed by ORCA, but fully agreed, the > calculation should have stopped. We'll change that for the next ORCA > (bugfix) release. > > ^_^Sumangla: The newest ORCA 5 version has a super-robust default SCF > converger, thus not-converging SCFs should (almost) not occur any more. > I suggest to update to that if you haven't done so yet. > > Best wishes, > > Christoph > > > On 19.11.21 11:13, Mariusz Rado=C5=84 mariusz.radon*_*uj.edu.pl wrote: > > Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon(-= ) > uj.edu.pl] > > > > > >> On 19 Nov 2021, at 00:54, Tatiana Korona tania=3D-=3Dtiger.chem.uw.edu= .pl > wrote: > >> > >> Mariusz, it is interesting, however, why the program does not stop > after nonconverged SCF. I do not use Orca, but shouldn't it produce at > least a warning? > >> Best wishes, > >> Tatiana > > Dear Tatiana and Sumangla: > > > > Yes, indeed, it should. It had no chance to see the output file, but > Sumangla mentioned there was an =E2=80=9Cerror termination in SCF=E2=80= =9D in the > output,... so this is a kind of warning which should not be ignored. > > > > As Benjamin suggested, it may be worth to report this issue to the Orca > forum (with attached input and output files) - so that the developers can > analyze it and react properly to either increase the verbosity of the > warning / error message or entirely stop the property calculations in the > case of error termination in SCF. > > > > Best wishes, > > Mariusz > > > >> On Wed, 17 Nov 2021, Mariusz Rado=EF=BF=BD~D mariusz.radon++uj.edu.pl = wrote: > >> > >>> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon= -#- > uj.edu.pl] > >>> > >>> > >>>> On 17 Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]gmail.com > wrote: > >>>> > >>>> > >>>> Sent to CCL by: "SUMANGLA ARORA" [arorasumangla~~gmail.com] > >>>> Dear All, > >>>> I am using Orca for calculations. I am getting too many imaginary > modes in > >>>> transition state when running numfreq with lower SCF maxiter (error > >>>> termination in SCF). However, when I increase SCF maxiter, I am > getting only > >>>> one imaginary mode. > >>>> Can you please explain why on increasing the SCF maxiter, the > undesired modes > >>>> vanish? > >>>> > >>>> > >>>> Thanks > >>>> Sumangla > >>>> > >>> Dear Sumangla: > >>> > >>> You already answered your question: this is because with the lower SC= F > maxiter you are not able to converge the SCF (you mentioned error > termination in SCF). If the SCF procedure is not properly converged, the > =E2=80=9Cfrequencies=E2=80=9D (and all other properties) obtained afterwa= rds are rubbish... > they are totally unreliable and you should not give them any physical > significance. > >>> > >>> Best wishes, > >>> Mariusz > >>> > >>> > >>> > >>> > >>> -- > >>> Mariusz Radon, Ph.D., D.Sc. > >>> Assistant Professor > >>> Faculty of Chemistry, Jagiellonian University > >>> > >>> Address: Gronostajowa 2, 30-387 Krakow, Poland > >>> Room C1-06, Phone: 48-12-686-24-89 > >>> E-mail: mradon/./chemia.uj.edu.pl (mariusz.radon/./uj.edu.pl) > >>> Web: https://tungsten.ch.uj.edu.pl/~mradon > >>> ORCID: https://orcid.org/0000-0002-1901-8521> > >>> > >> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/tania.html > >> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, > PL-02-093 Warsaw, POLAND > > > > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000c6e90105d1368df6 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Thanks to All.
Tatiana, Orca printed the warning= as Ulrike also mentioned. Yes,=C2=A0Mariusz=C2=A0you are rig= ht, I have increased SCF-maxiter.
In addition, I want to ask one more t= hing if the structure got optimized at the given SCF maxiter without any er= ror. Then, why frequency calculation is showing SCF convergence error?=C2= =A0
Christoph, as per your suggestion, I will use the ORCA 5.0. =
I have one more query. Can we restart the frequency calculation from th= e point it got stopped?

Thanks
Sumangla

On Sat, Nov 20, 2021 at 7:01 AM Christoph Riplinger christoph.= riplinger-,-gmail.com <owner-chemistry%%ccl.net> wrote:
=

Sent to CCL by: Christoph Riplinger [christoph.riplinger-,-gmail.com]
Thanks!

A meaningful warning was printed by ORCA, but fully agreed, the
calculation should have stopped. We'll change that for the next ORCA (bugfix) release.

^_^Sumangla: The newest ORCA 5 version has a super-robust default SCF
converger, thus not-converging SCFs should (almost) not occur any more.
I suggest to update to that if you haven't done so yet.

Best wishes,

Christoph


On 19.11.21 11:13, Mariusz Rado=C5=84 mariusz.radon*_*uj.edu.pl wrote:
> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon(= -)uj.edu.= pl]
>
>
>> On 19 Nov 2021, at 00:54, Tatiana Korona tania=3D-=3Dtiger.chem.= uw.edu.pl <owner-chemistry~!~ccl.net> wrote:
>>
>> Mariusz, it is interesting, however, why the program does not stop= after nonconverged SCF. I do not use Orca, but shouldn't it produce at= least a warning?
>> Best wishes,
>> Tatiana
> Dear Tatiana and Sumangla:
>
> Yes, indeed, it should. It had no chance to see the output file, but S= umangla mentioned there was an =E2=80=9Cerror termination in SCF=E2=80=9D i= n the output,... so this is a kind of warning which should not be ignored.<= br> >
> As Benjamin suggested, it may be worth to report this issue to the Orc= a forum (with attached input and output files) - so that the developers can= analyze it and react properly to either increase the verbosity of the warn= ing / error message or entirely stop the property calculations in the case = of=C2=A0 error termination in SCF.
>
> Best wishes,
> Mariusz
>
>> On Wed, 17 Nov 2021, Mariusz Rado=EF=BF=BD~D mariusz.radon++uj.edu.pl w= rote:
>>
>>> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [marius= z.radon-#-uj.edu.pl]
>>>
>>>
>>>> On 17 Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]<= a href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com<= /a> <owner-chemistry/./ccl.net> wrote:
>>>>
>>>>
>>>> Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasum= angla~~gm= ail.com]
>>>> Dear All,
>>>> I am using Orca for calculations. I am getting too many im= aginary modes in
>>>> transition state when running numfreq with lower SCF maxit= er=C2=A0 (error
>>>> termination in SCF). However, when I increase SCF maxiter,= I am getting only
>>>> one imaginary mode.
>>>> Can you please explain why on increasing the SCF maxiter, = the undesired modes
>>>> vanish?
>>>>
>>>>
>>>> Thanks
>>>> Sumangla
>>>>
>>> Dear Sumangla:
>>>
>>> You already answered your question: this is because with the l= ower SCF maxiter you are not able to converge the SCF (you mentioned error = termination in SCF). If the SCF procedure is not properly converged, the = =E2=80=9Cfrequencies=E2=80=9D (and all other properties) obtained afterward= s are rubbish... they are totally unreliable and you should not give them a= ny physical significance.
>>>
>>> Best wishes,
>>> Mariusz
>>>
>>>
>>>
>>>
>>> --
>>> Mariusz Radon, Ph.D., D.Sc.
>>> Assistant Professor
>>> Faculty of Chemistry, Jagiellonian University
>>>
>>> Address: Gronostajowa 2, 30-387 Krakow, Poland
>>> Room C1-06, Phone: 48-12-686-24-89
>>> E-mail: mradon/./chemia.uj.edu.pl (mariusz.radon/./uj.edu.pl) >>> Web: https://tungsten.ch.uj.edu.pl/~mradon
>>> ORCID: https://orcid.org/0000-0002-1901-8521= >
>>>
>> Dr. Tatiana Korona http://tiger.chem.uw.e= du.pl/staff/tania/tania.html
>> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL= -02-093 Warsaw, POLAND
>
>



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--000000000000c6e90105d1368df6-- From owner-chemistry@ccl.net Mon Nov 22 03:18:00 2021 From: "Christoph Riplinger christoph.riplinger+*+gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54509-211122031742-23459-ygR2akVqhw2YK5gFGuPFHQ]_[server.ccl.net> X-Original-From: Christoph Riplinger Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8 Date: Mon, 22 Nov 2021 09:17:34 +0100 MIME-Version: 1.0 Sent to CCL by: Christoph Riplinger [christoph.riplinger[a]gmail.com] Dear Sumangla, > In addition, I want to ask one more thing if the structure got > optimized at the given SCF maxiter without any error. Then, why > frequency calculation is showing SCF convergence error? This is odd and usually does not happen. You could send your output so that the developers can look into it. But I strongly assume that with ORCA5 you will not have that problem anymore. > I have one more query. Can we restart the frequency calculation from > the point it got stopped? Yes, you can using the restart option. It then continues from where it stopped earlier. Best, Christoph From owner-chemistry@ccl.net Mon Nov 22 05:42:01 2021 From: "Herbert Fruchtl herbert.fruchtl[A]st-andrews.ac.uk" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54510-211122054028-16129-O/35KmdD/2WhB3nEBidNbA-*-server.ccl.net> X-Original-From: Herbert Fruchtl Content-Language: en-GB Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 22 Nov 2021 10:40:07 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl=-=st-andrews.ac.uk] Hi Christoph, > A meaningful warning was printed by ORCA, but fully agreed, the > calculation should have stopped. We'll change that for the next ORCA > (bugfix) release. > I agree that this should happen in a frequency calculation, but please don't do it in geometry optimizations. I sometimes had the problem (with older ORCA versions) that when starting at a bad geometry, the SCF wouldn't converge. An approximately correct gradient that points in the roughly right direction at the start of an optimization is better than the program stopping. Cheers, Herbert -- Herbert Fruchtl Senior Scientific Computing Officer / HPC Administrator School of Chemistry, IT Services University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Mon Nov 22 07:04:01 2021 From: "Brian Skinn brian.skinn|-|gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54511-211122070017-26376-UZ1Z/jtBPM1r/gwErsUHWQ]_[server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary="000000000000df56d105d15f5d3e" Date: Mon, 22 Nov 2021 07:00:01 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn]![gmail.com] --000000000000df56d105d15f5d3e Content-Type: text/plain; charset="UTF-8" Christoph, Indeed, please make sure to discuss this with Prof. Neese before implementing. I can't find the post now, but I'm pretty sure there was a discussion on the ORCA forum a while back about this: there may be cases where users want/need to proceed to a property calculation even in the absence of a converged-SCF flag, as with Prof. Fruchtl's geometry optimization example, and such calculations then become impossible if the software refuses to continue. -Brian On Mon, Nov 22, 2021 at 6:51 AM Herbert Fruchtl herbert.fruchtl[A] st-andrews.ac.uk wrote: > > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl=-=st-andrews.ac.uk] > Hi Christoph, > > > A meaningful warning was printed by ORCA, but fully agreed, the > > calculation should have stopped. We'll change that for the next ORCA > > (bugfix) release. > > > I agree that this should happen in a frequency calculation, but please > don't do it in geometry optimizations. I sometimes had the problem (with > older ORCA versions) that when starting at a bad geometry, the SCF > wouldn't converge. An approximately correct gradient that points in the > roughly right direction at the start of an optimization is better than > the program stopping. > > Cheers, > > Herbert > -- > Herbert Fruchtl > Senior Scientific Computing Officer / HPC Administrator > School of Chemistry, IT Services > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532> > > --000000000000df56d105d15f5d3e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Christoph,

= Indeed, please make sure to discuss this with Prof. Neese before implementi= ng. I can't find the post now, but I'm pretty sure there was a disc= ussion on the ORCA forum a while back about this: there may be cases where = users want/need to proceed to a property calculation even in the absence of= a converged-SCF flag, as with Prof. Fruchtl's geometry optimization ex= ample, and such calculations then become impossible if the software refuses= to continue.

-Brian

On Mon, N= ov 22, 2021 at 6:51 AM Herbert Fruchtl herbert.fruchtl[A]st-andrews.ac.uk <owner-chemistry{=}ccl.net> wrote:

Sent to CCL by: Herbert Fruchtl [herbert.fruchtl=3D-=3Dst-andrews.ac.uk]<= br> Hi Christoph,

> A meaningful warning was printed by ORCA, but fully agreed, the
> calculation should have stopped. We'll change that for the next OR= CA
> (bugfix) release.
>
I agree that this should happen in a frequency calculation, but please
don't do it in geometry optimizations. I sometimes had the problem (wit= h
older ORCA versions) that when starting at a bad geometry, the SCF
wouldn't converge. An approximately correct gradient that points in the=
roughly right direction at the start of an optimization is better than
the program stopping.

Cheers,

=C2=A0 =C2=A0Herbert
--
Herbert Fruchtl
Senior Scientific Computing Officer / HPC Administrator
School of Chemistry, IT Services
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532



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--000000000000df56d105d15f5d3e-- From owner-chemistry@ccl.net Mon Nov 22 09:36:00 2021 From: "Brian Skinn brian.skinn###gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54512-211122093148-22453-3RpsV2yi+fftzOctASjPbg,server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary="000000000000b74ecf05d1617b71" Date: Mon, 22 Nov 2021 09:31:33 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn[#]gmail.com] --000000000000b74ecf05d1617b71 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Sumangla, Then, why frequency calculation is showing SCF convergence error? > By default, ORCA operates with looser convergence tolerances during the geometry optimization, and then performs a final SCF calculation at the optimized geometry before moving on. For example, here are the SCF settings for one of my calculations in ORCA 4.2.1, from a step within the geometry optimization (note that I've manually fixed the BFCut and WCut values here): ------------------- > DFT GRID GENERATION > ------------------- > > General Integration Accuracy IntAcc ... 4.670 > Radial Grid Type RadialGrid ... Gauss-Chebyshev > Angular Grid (max. acc.) AngularGrid ... Lebedev-302 > Angular grid pruning method GridPruning ... 3 (G Style) > Weight generation scheme WeightScheme... Becke > Basis function cutoff BFCut ... 1.0000e-12 > Integration weight cutoff WCut ... 1.0000e-14 > Grids for H and He will be reduced by one unit > Here are the SCF settings for the final SCF at the optimized geometry: Setting up the final grid: > General Integration Accuracy IntAcc ... 5.010 > Radial Grid Type RadialGrid ... Gauss-Chebyshev > Angular Grid (max. acc.) AngularGrid ... Lebedev-434 > Angular grid pruning method GridPruning ... 3 (G Style) > Weight generation scheme WeightScheme... Becke > Basis function cutoff BFCut ... 1.0000e-12 > Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit As you can see, both IntAcc and AngularGrid are increased for the final SCF. Most likely, your system is *just* large/challenging enough that it doesn't quite converge with the larger grid, without increasing MaxIter. ------------------------------- Can we restart the frequency calculation from the point it got stopped? > Yes! Just include Restart True in the %freq ... end block syntax: %freq Restart True end You will have to make sure all of the temporary *.hess files from the aborted run are in the working directory for the restarted run. -Brian On Mon, Nov 22, 2021 at 2:46 AM Sumangla Arora arorasumangla:+:gmail.com < owner-chemistry~!~ccl.net> wrote: > Thanks to All. > *Tatiana*, Orca printed the warning as *Ulrike* also mentioned. Yes, > *Mariusz *you are right, I have increased SCF-maxiter. > In addition, I want to ask one more thing if the structure got optimized > at the given SCF maxiter without any error. Then, why frequency calculati= on > is showing SCF convergence error? > *Christoph*, as per your suggestion, I will use the ORCA 5.0. > I have one more query. Can we restart the frequency calculation from the > point it got stopped? > > Thanks > Sumangla > > > On Sat, Nov 20, 2021 at 7:01 AM Christoph Riplinger christoph.riplinger-,= - > gmail.com wrote: > >> >> Sent to CCL by: Christoph Riplinger [christoph.riplinger-,-gmail.com] >> Thanks! >> >> A meaningful warning was printed by ORCA, but fully agreed, the >> calculation should have stopped. We'll change that for the next ORCA >> (bugfix) release. >> >> ^_^Sumangla: The newest ORCA 5 version has a super-robust default SCF >> converger, thus not-converging SCFs should (almost) not occur any more. >> I suggest to update to that if you haven't done so yet. >> >> Best wishes, >> >> Christoph >> >> >> On 19.11.21 11:13, Mariusz Rado=C5=84 mariusz.radon*_*uj.edu.pl wrote: >> > Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon(= -) >> uj.edu.pl] >> > >> > >> >> On 19 Nov 2021, at 00:54, Tatiana Korona tania=3D-=3Dtiger.chem.uw.ed= u.pl >> wrote: >> >> >> >> Mariusz, it is interesting, however, why the program does not stop >> after nonconverged SCF. I do not use Orca, but shouldn't it produce at >> least a warning? >> >> Best wishes, >> >> Tatiana >> > Dear Tatiana and Sumangla: >> > >> > Yes, indeed, it should. It had no chance to see the output file, but >> Sumangla mentioned there was an =E2=80=9Cerror termination in SCF=E2=80= =9D in the >> output,... so this is a kind of warning which should not be ignored. >> > >> > As Benjamin suggested, it may be worth to report this issue to the Orc= a >> forum (with attached input and output files) - so that the developers ca= n >> analyze it and react properly to either increase the verbosity of the >> warning / error message or entirely stop the property calculations in th= e >> case of error termination in SCF. >> > >> > Best wishes, >> > Mariusz >> > >> >> On Wed, 17 Nov 2021, Mariusz Rado=EF=BF=BD~D mariusz.radon++uj.edu.pl= wrote: >> >> >> >>> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.rado= n-#- >> uj.edu.pl] >> >>> >> >>> >> >>>> On 17 Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]gmail.com >> wrote: >> >>>> >> >>>> >> >>>> Sent to CCL by: "SUMANGLA ARORA" [arorasumangla~~gmail.com] >> >>>> Dear All, >> >>>> I am using Orca for calculations. I am getting too many imaginary >> modes in >> >>>> transition state when running numfreq with lower SCF maxiter (erro= r >> >>>> termination in SCF). However, when I increase SCF maxiter, I am >> getting only >> >>>> one imaginary mode. >> >>>> Can you please explain why on increasing the SCF maxiter, the >> undesired modes >> >>>> vanish? >> >>>> >> >>>> >> >>>> Thanks >> >>>> Sumangla >> >>>> >> >>> Dear Sumangla: >> >>> >> >>> You already answered your question: this is because with the lower >> SCF maxiter you are not able to converge the SCF (you mentioned error >> termination in SCF). If the SCF procedure is not properly converged, the >> =E2=80=9Cfrequencies=E2=80=9D (and all other properties) obtained afterw= ards are rubbish... >> they are totally unreliable and you should not give them any physical >> significance. >> >>> >> >>> Best wishes, >> >>> Mariusz >> >>> >> >>> >> >>> >> >>> >> >>> -- >> >>> Mariusz Radon, Ph.D., D.Sc. >> >>> Assistant Professor >> >>> Faculty of Chemistry, Jagiellonian University >> >>> >> >>> Address: Gronostajowa 2, 30-387 Krakow, Poland >> >>> Room C1-06, Phone: 48-12-686-24-89 >> >>> E-mail: mradon/./chemia.uj.edu.pl (mariusz.radon/./uj.edu.pl) >> >>> Web: https://tungsten.ch.uj.edu.pl/~mradon >> >>> ORCID: https://orcid.org/0000-0002-1901-8521> >> >>> >> >> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/tania.html >> >> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, >> PL-02-093 Warsaw, POLAND >> > >> > >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY#%#ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net or use>> >> >> --000000000000b74ecf05d1617b71 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Sumangla,

Then, why frequency calculation is showing SCF convergence = error?

By default, ORCA operates with l= ooser convergence tolerances during the geometry optimization, and then per= forms a final SCF calculation at the optimized geometry before moving on.= =C2=A0 For example, here are the SCF settings for one of my calculations in= ORCA 4.2.1, from a step within the geometry optimization (note that I'= ve manually fixed the BFCut and WCut values here):

--------------= -----
DFT GRID GENERATION
-------------------

General Integrat= ion Accuracy =C2=A0 =C2=A0 IntAcc =C2=A0 =C2=A0 =C2=A0... =C2=A04.670
Ra= dial Grid Type =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Radi= alGrid =C2=A0... Gauss-Chebyshev
Angular Grid (max. acc.) =C2=A0 =C2=A0 = =C2=A0 =C2=A0 AngularGrid ... Lebedev-302
Angular grid pruning method = =C2=A0 =C2=A0 =C2=A0GridPruning ... 3 (G Style)
Weight generation scheme= =C2=A0 =C2=A0 =C2=A0 =C2=A0 WeightScheme... Becke
Basis function cutoff= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0BFCut =C2=A0 =C2=A0 =C2=A0 ... = =C2=A0 =C2=A01.0000e-12
Integration weight cutoff =C2=A0 =C2=A0 =C2=A0 = =C2=A0WCut =C2=A0 =C2=A0 =C2=A0 =C2=A0... =C2=A0 =C2=A01.0000e-14
Grids = for H and He will be reduced by one unit

Here are the SCF settings for the final SCF at the optimized geome= try:

= Setting up the final grid:

=
General Integration Accuracy =C2=A0 =C2=A0 IntAcc =C2= =A0 =C2=A0 =C2=A0... =C2=A05.010
Radial Grid Type =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 RadialGrid =C2=A0... Gauss-Chebyshev
= Angular Grid (max. acc.) =C2=A0 =C2=A0 =C2=A0 =C2=A0 AngularGrid ... Lebede= v-434
Angular grid pruning method =C2=A0 =C2=A0 =C2=A0GridPruning ... 3 = (G Style)
Weight generation scheme =C2=A0 =C2=A0 =C2=A0 =C2=A0 WeightSch= eme... Becke
Basis function cutoff =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0BFCut =C2=A0 =C2=A0 =C2=A0 ... =C2=A0 =C2=A01.0000e-12
Integration= weight cutoff =C2=A0 =C2=A0 =C2=A0 =C2=A0WCut =C2=A0 =C2=A0 =C2=A0 =C2=A0.= .. =C2=A0 =C2=A01.0000e-14
Grids for H and He will be re= duced by one unit

=C2=A0As you can s= ee, both IntAcc and AngularGrid are increased for the final SCF. Most likely, your sys= tem is just=C2=A0large/challenging enough that it doesn't quite = converge with the larger grid, without increasing = MaxIter.

-------------------------------

Can we = restart the frequency calculation from the point it got stopped?

Yes! Just include Restar= t True=C2=A0in the %freq ... end bl= ock syntax:

%freq Restart True end

Y= ou will have to make sure all of the temporary *.h= ess files from the aborted run are in the working directory for the = restarted run.


-Brian

On Mon, Nov 22, 2021 at 2:46 AM Sumangla Arora arorasumangla:+:gmail.com <owner-chemistry~!~ccl.net> wrote:
Thanks to All.
Tati= ana, Orca printed the warning as Ulrike also mentioned. Yes,=C2= =A0Mariusz=C2=A0you are right, I have increased SCF-maxiter.
In = addition, I want to ask one more thing if the structure got optimized at th= e given SCF maxiter without any error. Then, why frequency calculation is s= howing SCF convergence error?=C2=A0
Christoph, as per your sugge= stion, I will use the ORCA 5.0.
I have one more query. Can we restart t= he frequency calculation from the point it got stopped?

Thank= s
Sumangla


On Sat, Nov 20, 2021 at 7:01 A= M Christoph Riplinger christoph.riplinger-,-gmail.com <owner-chemistry#%#ccl.net> wrote:

Sent to CCL by: Christoph Riplinger [christoph.riplinger-,-gmail.com]
Thanks!

A meaningful warning was printed by ORCA, but fully agreed, the
calculation should have stopped. We'll change that for the next ORCA (bugfix) release.

^_^Sumangla: The newest ORCA 5 version has a super-robust default SCF
converger, thus not-converging SCFs should (almost) not occur any more.
I suggest to update to that if you haven't done so yet.

Best wishes,

Christoph


On 19.11.21 11:13, Mariusz Rado=C5=84 mariusz.radon*_*uj.edu.pl wrote:
> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon(= -)uj.edu.= pl]
>
>
>> On 19 Nov 2021, at 00:54, Tatiana Korona tania=3D-=3Dtiger.chem.= uw.edu.pl <owner-chemistry~!~ccl.net> wrote:
>>
>> Mariusz, it is interesting, however, why the program does not stop= after nonconverged SCF. I do not use Orca, but shouldn't it produce at= least a warning?
>> Best wishes,
>> Tatiana
> Dear Tatiana and Sumangla:
>
> Yes, indeed, it should. It had no chance to see the output file, but S= umangla mentioned there was an =E2=80=9Cerror termination in SCF=E2=80=9D i= n the output,... so this is a kind of warning which should not be ignored.<= br> >
> As Benjamin suggested, it may be worth to report this issue to the Orc= a forum (with attached input and output files) - so that the developers can= analyze it and react properly to either increase the verbosity of the warn= ing / error message or entirely stop the property calculations in the case = of=C2=A0 error termination in SCF.
>
> Best wishes,
> Mariusz
>
>> On Wed, 17 Nov 2021, Mariusz Rado=EF=BF=BD~D mariusz.radon++uj.edu.pl w= rote:
>>
>>> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [marius= z.radon-#-uj.edu.pl]
>>>
>>>
>>>> On 17 Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]<= a href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com<= /a> <owner-chemistry/./ccl.net> wrote:
>>>>
>>>>
>>>> Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasum= angla~~gm= ail.com]
>>>> Dear All,
>>>> I am using Orca for calculations. I am getting too many im= aginary modes in
>>>> transition state when running numfreq with lower SCF maxit= er=C2=A0 (error
>>>> termination in SCF). However, when I increase SCF maxiter,= I am getting only
>>>> one imaginary mode.
>>>> Can you please explain why on increasing the SCF maxiter, = the undesired modes
>>>> vanish?
>>>>
>>>>
>>>> Thanks
>>>> Sumangla
>>>>
>>> Dear Sumangla:
>>>
>>> You already answered your question: this is because with the l= ower SCF maxiter you are not able to converge the SCF (you mentioned error = termination in SCF). If the SCF procedure is not properly converged, the = =E2=80=9Cfrequencies=E2=80=9D (and all other properties) obtained afterward= s are rubbish... they are totally unreliable and you should not give them a= ny physical significance.
>>>
>>> Best wishes,
>>> Mariusz
>>>
>>>
>>>
>>>
>>> --
>>> Mariusz Radon, Ph.D., D.Sc.
>>> Assistant Professor
>>> Faculty of Chemistry, Jagiellonian University
>>>
>>> Address: Gronostajowa 2, 30-387 Krakow, Poland
>>> Room C1-06, Phone: 48-12-686-24-89
>>> E-mail: mradon/./chemia.uj.edu.pl (mariusz.radon/./uj.edu.pl) >>> Web: https://tungsten.ch.uj.edu.pl/~mradon
>>> ORCID: https://orcid.org/0000-0002-1901-8521= >
>>>
>> Dr. Tatiana Korona http://tiger.chem.uw.e= du.pl/staff/tania/tania.html
>> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL= -02-093 Warsaw, POLAND
>
>



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--000000000000b74ecf05d1617b71-- From owner-chemistry@ccl.net Mon Nov 22 11:04:00 2021 From: "Brian Skinn brian.skinn%%gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54513-211122110235-32463-W30/KHsYu3Lb8/rvJed+Ng^^server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary="00000000000062e50105d162c025" Date: Mon, 22 Nov 2021 11:02:17 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn#%#gmail.com] --00000000000062e50105d162c025 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Whoops: In my first sentence I meant to say "a smaller grid" instead of "looser convergence tolerances". On Mon, Nov 22, 2021 at 10:52 AM Brian Skinn brian.skinn###gmail.com < owner-chemistry%a%ccl.net> wrote: > Sumangla, > > Then, why frequency calculation is showing SCF convergence error? >> > > By default, ORCA operates with looser convergence tolerances during the > geometry optimization, and then performs a final SCF calculation at the > optimized geometry before moving on. For example, here are the SCF > settings for one of my calculations in ORCA 4.2.1, from a step within the > geometry optimization (note that I've manually fixed the BFCut and WCut > values here): > > ------------------- >> DFT GRID GENERATION >> ------------------- >> >> General Integration Accuracy IntAcc ... 4.670 >> Radial Grid Type RadialGrid ... Gauss-Chebyshev >> Angular Grid (max. acc.) AngularGrid ... Lebedev-302 >> Angular grid pruning method GridPruning ... 3 (G Style) >> Weight generation scheme WeightScheme... Becke >> Basis function cutoff BFCut ... 1.0000e-12 >> Integration weight cutoff WCut ... 1.0000e-14 >> Grids for H and He will be reduced by one unit >> > > Here are the SCF settings for the final SCF at the optimized geometry: > > Setting up the final grid: > > >> General Integration Accuracy IntAcc ... 5.010 >> Radial Grid Type RadialGrid ... Gauss-Chebyshev >> Angular Grid (max. acc.) AngularGrid ... Lebedev-434 >> Angular grid pruning method GridPruning ... 3 (G Style) >> Weight generation scheme WeightScheme... Becke >> Basis function cutoff BFCut ... 1.0000e-12 >> Integration weight cutoff WCut ... 1.0000e-14 > > Grids for H and He will be reduced by one unit > > > As you can see, both IntAcc and AngularGrid are increased for the final > SCF. Most likely, your system is *just* large/challenging enough that it > doesn't quite converge with the larger grid, without increasing MaxIter. > > ------------------------------- > > Can we restart the frequency calculation from the point it got stopped? >> > > Yes! Just include Restart True in the %freq ... end block syntax: > > %freq Restart True end > > > You will have to make sure all of the temporary *.hess files from the > aborted run are in the working directory for the restarted run. > > > -Brian > > > On Mon, Nov 22, 2021 at 2:46 AM Sumangla Arora arorasumangla:+:gmail.com = < > owner-chemistry^ccl.net> wrote: > >> Thanks to All. >> *Tatiana*, Orca printed the warning as *Ulrike* also mentioned. Yes, >> *Mariusz *you are right, I have increased SCF-maxiter. >> In addition, I want to ask one more thing if the structure got optimized >> at the given SCF maxiter without any error. Then, why frequency calculat= ion >> is showing SCF convergence error? >> *Christoph*, as per your suggestion, I will use the ORCA 5.0. >> I have one more query. Can we restart the frequency calculation from the >> point it got stopped? >> >> Thanks >> Sumangla >> >> >> On Sat, Nov 20, 2021 at 7:01 AM Christoph Riplinger christoph.riplinger-= ,- >> gmail.com wrote: >> >>> >>> Sent to CCL by: Christoph Riplinger [christoph.riplinger-,-gmail.com] >>> Thanks! >>> >>> A meaningful warning was printed by ORCA, but fully agreed, the >>> calculation should have stopped. We'll change that for the next ORCA >>> (bugfix) release. >>> >>> ^_^Sumangla: The newest ORCA 5 version has a super-robust default SCF >>> converger, thus not-converging SCFs should (almost) not occur any more. >>> I suggest to update to that if you haven't done so yet. >>> >>> Best wishes, >>> >>> Christoph >>> >>> >>> On 19.11.21 11:13, Mariusz Rado=C5=84 mariusz.radon*_*uj.edu.pl wrote: >>> > Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon= (-) >>> uj.edu.pl] >>> > >>> > >>> >> On 19 Nov 2021, at 00:54, Tatiana Korona tania=3D-=3Dtiger.chem.uw.e= du.pl >>> wrote: >>> >> >>> >> Mariusz, it is interesting, however, why the program does not stop >>> after nonconverged SCF. I do not use Orca, but shouldn't it produce at >>> least a warning? >>> >> Best wishes, >>> >> Tatiana >>> > Dear Tatiana and Sumangla: >>> > >>> > Yes, indeed, it should. It had no chance to see the output file, but >>> Sumangla mentioned there was an =E2=80=9Cerror termination in SCF=E2=80= =9D in the >>> output,... so this is a kind of warning which should not be ignored. >>> > >>> > As Benjamin suggested, it may be worth to report this issue to the >>> Orca forum (with attached input and output files) - so that the develop= ers >>> can analyze it and react properly to either increase the verbosity of t= he >>> warning / error message or entirely stop the property calculations in t= he >>> case of error termination in SCF. >>> > >>> > Best wishes, >>> > Mariusz >>> > >>> >> On Wed, 17 Nov 2021, Mariusz Rado=EF=BF=BD~D mariusz.radon++uj.edu.p= l wrote: >>> >> >>> >>> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.rad= on-#- >>> uj.edu.pl] >>> >>> >>> >>> >>> >>>> On 17 Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]gmail.com >>> wrote: >>> >>>> >>> >>>> >>> >>>> Sent to CCL by: "SUMANGLA ARORA" [arorasumangla~~gmail.com] >>> >>>> Dear All, >>> >>>> I am using Orca for calculations. I am getting too many imaginary >>> modes in >>> >>>> transition state when running numfreq with lower SCF maxiter (err= or >>> >>>> termination in SCF). However, when I increase SCF maxiter, I am >>> getting only >>> >>>> one imaginary mode. >>> >>>> Can you please explain why on increasing the SCF maxiter, the >>> undesired modes >>> >>>> vanish? >>> >>>> >>> >>>> >>> >>>> Thanks >>> >>>> Sumangla >>> >>>> >>> >>> Dear Sumangla: >>> >>> >>> >>> You already answered your question: this is because with the lower >>> SCF maxiter you are not able to converge the SCF (you mentioned error >>> termination in SCF). If the SCF procedure is not properly converged, th= e >>> =E2=80=9Cfrequencies=E2=80=9D (and all other properties) obtained after= wards are rubbish... >>> they are totally unreliable and you should not give them any physical >>> significance. >>> >>> >>> >>> Best wishes, >>> >>> Mariusz >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> -- >>> >>> Mariusz Radon, Ph.D., D.Sc. >>> >>> Assistant Professor >>> >>> Faculty of Chemistry, Jagiellonian University >>> >>> >>> >>> Address: Gronostajowa 2, 30-387 Krakow, Poland >>> >>> Room C1-06, Phone: 48-12-686-24-89 >>> >>> E-mail: mradon/./chemia.uj.edu.pl (mariusz.radon/./uj.edu.pl) >>> >>> Web: https://tungsten.ch.uj.edu.pl/~mradon >>> >>> ORCID: https://orcid.org/0000-0002-1901-8521> >>> >>> >>> >> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/tania.htm= l >>> >> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, >>> PL-02-093 Warsaw, POLAND >>> > >>> > >>> >>> >>> >>> -=3D This is automatically added to each message by the mailing script = =3D- >>> E-mail to subscribers: CHEMISTRY#%#ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net or use>>> >>> >>> --00000000000062e50105d162c025 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Whoops: In my first sentence I meant to say "a smalle= r grid" instead of "looser convergence tolerances".
On Mon, N= ov 22, 2021 at 10:52 AM Brian Skinn brian.skinn###gmail.com <owner-chem= istry%a%ccl.net> wrote:
Sumangla,

Then, why frequency calculation is showing SCF= convergence error?

By default, ORCA op= erates with looser convergence tolerances during the geometry optimization,= and then performs a final SCF calculation at the optimized geometry before= moving on.=C2=A0 For example, here are the SCF settings for one of my calc= ulations in ORCA 4.2.1, from a step within the geometry optimization (note = that I've manually fixed the BFCut and = WCut values here):

----= ---------------
DFT GRID GENERATION
-------------------

Genera= l Integration Accuracy =C2=A0 =C2=A0 IntAcc =C2=A0 =C2=A0 =C2=A0... =C2=A04= .670
Radial Grid Type =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 RadialGrid =C2=A0... Gauss-Chebyshev
Angular Grid (max. acc.) =C2= =A0 =C2=A0 =C2=A0 =C2=A0 AngularGrid ... Lebedev-302
Angular grid prunin= g method =C2=A0 =C2=A0 =C2=A0GridPruning ... 3 (G Style)
Weight generati= on scheme =C2=A0 =C2=A0 =C2=A0 =C2=A0 WeightScheme... Becke
Basis functi= on cutoff =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0BFCut =C2=A0 =C2=A0 =C2= =A0 ... =C2=A0 =C2=A01.0000e-12
Integration weight cutoff =C2=A0 =C2=A0 = =C2=A0 =C2=A0WCut =C2=A0 =C2=A0 =C2=A0 =C2=A0... =C2=A0 =C2=A01.0000e-14Grids for H and He will be reduced by one unit

Here are the SCF settings for the final SCF at the optimize= d geometry:

Setting up the final grid:

General Integration Accuracy =C2=A0 =C2=A0 IntAc= c =C2=A0 =C2=A0 =C2=A0... =C2=A05.010
Radial Grid Type =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 RadialGrid =C2=A0... Gauss-Chebyshev=
Angular Grid (max. acc.) =C2=A0 =C2=A0 =C2=A0 =C2=A0 AngularGrid ... Le= bedev-434
Angular grid pruning method =C2=A0 =C2=A0 =C2=A0GridPruning ..= . 3 (G Style)
Weight generation scheme =C2=A0 =C2=A0 =C2=A0 =C2=A0 Weigh= tScheme... Becke
Basis function cutoff =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0BFCut =C2=A0 =C2=A0 =C2=A0 ... =C2=A0 =C2=A01.0000e-12
Integra= tion weight cutoff =C2=A0 =C2=A0 =C2=A0 =C2=A0WCut =C2=A0 =C2=A0 =C2=A0 =C2= =A0... =C2=A0 =C2=A01.0000e-14
Grids for H and He will b= e reduced by one unit

=C2=A0As you c= an see, both IntAcc and AngularGrid are increased for the final SCF. Most likely, your= system is just=C2=A0large/challenging enough that it doesn't qu= ite converge with the larger grid, without increasing MaxIter.

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

Can= we restart the frequency calculation from the point it got stopped?

Yes! Just include Re= start True=C2=A0in the %freq ... en= d block syntax:

%freq Restart True end

You will have to make sure all of the temporary *.hess files from the aborted run are in the working directory for = the restarted run.


-Brian


On Mon, Nov 22, 2021 at 2:46 AM Sumangla Arora arorasumangla:+:<= a href=3D"http://gmail.com" target=3D"_blank">gmail.com <owner-chemistry^ccl.net= > wrote:
=
Thanks to All.
Tatiana, Orca printed the warning= as Ulrike also mentioned. Yes,=C2=A0Mariusz=C2=A0you are rig= ht, I have increased SCF-maxiter.
In addition, I want to ask one more t= hing if the structure got optimized at the given SCF maxiter without any er= ror. Then, why frequency calculation is showing SCF convergence error?=C2= =A0
Christoph, as per your suggestion, I will use the ORCA 5.0. =
I have one more query. Can we restart the frequency calculation from th= e point it got stopped?

Thanks
Sumangla

On Sat, Nov 20, 2021 at 7:01 AM Christoph Riplinger christoph.= riplinger-,-gmail.com &l= t;owner-= chemistry#%#ccl.net> wrote:

Sent to CCL by: Christoph Riplinger [christoph.riplinger-,-gmail.com]
Thanks!

A meaningful warning was printed by ORCA, but fully agreed, the
calculation should have stopped. We'll change that for the next ORCA (bugfix) release.

^_^Sumangla: The newest ORCA 5 version has a super-robust default SCF
converger, thus not-converging SCFs should (almost) not occur any more.
I suggest to update to that if you haven't done so yet.

Best wishes,

Christoph


On 19.11.21 11:13, Mariusz Rado=C5=84 mariusz.radon*_*uj.edu.pl wrote:
> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [mariusz.radon(= -)uj.edu.= pl]
>
>
>> On 19 Nov 2021, at 00:54, Tatiana Korona tania=3D-=3Dtiger.chem.= uw.edu.pl <owner-chemistry~!~ccl.net> wrote:
>>
>> Mariusz, it is interesting, however, why the program does not stop= after nonconverged SCF. I do not use Orca, but shouldn't it produce at= least a warning?
>> Best wishes,
>> Tatiana
> Dear Tatiana and Sumangla:
>
> Yes, indeed, it should. It had no chance to see the output file, but S= umangla mentioned there was an =E2=80=9Cerror termination in SCF=E2=80=9D i= n the output,... so this is a kind of warning which should not be ignored.<= br> >
> As Benjamin suggested, it may be worth to report this issue to the Orc= a forum (with attached input and output files) - so that the developers can= analyze it and react properly to either increase the verbosity of the warn= ing / error message or entirely stop the property calculations in the case = of=C2=A0 error termination in SCF.
>
> Best wishes,
> Mariusz
>
>> On Wed, 17 Nov 2021, Mariusz Rado=EF=BF=BD~D mariusz.radon++uj.edu.pl w= rote:
>>
>>> Sent to CCL by: =3D?utf-8?B?TWFyaXVzeiBSYWRvxYQ=3D?=3D [marius= z.radon-#-uj.edu.pl]
>>>
>>>
>>>> On 17 Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]<= a href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com<= /a> <owner-chemistry/./ccl.net> wrote:
>>>>
>>>>
>>>> Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasum= angla~~gm= ail.com]
>>>> Dear All,
>>>> I am using Orca for calculations. I am getting too many im= aginary modes in
>>>> transition state when running numfreq with lower SCF maxit= er=C2=A0 (error
>>>> termination in SCF). However, when I increase SCF maxiter,= I am getting only
>>>> one imaginary mode.
>>>> Can you please explain why on increasing the SCF maxiter, = the undesired modes
>>>> vanish?
>>>>
>>>>
>>>> Thanks
>>>> Sumangla
>>>>
>>> Dear Sumangla:
>>>
>>> You already answered your question: this is because with the l= ower SCF maxiter you are not able to converge the SCF (you mentioned error = termination in SCF). If the SCF procedure is not properly converged, the = =E2=80=9Cfrequencies=E2=80=9D (and all other properties) obtained afterward= s are rubbish... they are totally unreliable and you should not give them a= ny physical significance.
>>>
>>> Best wishes,
>>> Mariusz
>>>
>>>
>>>
>>>
>>> --
>>> Mariusz Radon, Ph.D., D.Sc.
>>> Assistant Professor
>>> Faculty of Chemistry, Jagiellonian University
>>>
>>> Address: Gronostajowa 2, 30-387 Krakow, Poland
>>> Room C1-06, Phone: 48-12-686-24-89
>>> E-mail: mradon/./chemia.uj.edu.pl (mariusz.radon/./uj.edu.pl) >>> Web: https://tungsten.ch.uj.edu.pl/~mradon
>>> ORCID: https://orcid.org/0000-0002-1901-8521= >
>>>
>> Dr. Tatiana Korona http://tiger.chem.uw.e= du.pl/staff/tania/tania.html
>> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL= -02-093 Warsaw, POLAND
>
>



-=3D This is automatically added to each message by the mailing script =3D-=
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--00000000000062e50105d162c025-- From owner-chemistry@ccl.net Mon Nov 22 11:38:01 2021 From: "Neese, Frank neese * kofo.mpg.de" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54514-211122090158-18007-NqPyuqn85rCmCMGVaK7BbQ,,server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_E920751A-337E-40A5-8D1F-00A13456084A"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Mon, 22 Nov 2021 14:01:48 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese+/-kofo.mpg.de] --Apple-Mail=_E920751A-337E-40A5-8D1F-00A13456084A Content-Type: multipart/alternative; boundary="Apple-Mail=_2903753C-3088-4061-B206-9D1DDA1157B4" --Apple-Mail=_2903753C-3088-4061-B206-9D1DDA1157B4 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Herbert, Dear Brian, We had indeed discussed that point recently among the developers. My = opinion is that an unconverged SCF at the beginning of an optimization = is fine for the reasons that you stated. However, an optimization should = never end with an unconverged SCF. In addition, an unconverged SCF = during the numerical Hessian calculation must lead to an aborted job as = the results cannot possibly be reliable.=20 This is how it will be. Fortunately, with the new SCF converger and the overall reduced = numerical noise from the new grids, this will hardly be an issue = anymore.=20 Thanks for the input! Best wishes, Frank > Am 22.11.2021 um 13:00 schrieb Brian Skinn brian.skinn|-|gmail.com = : >=20 > Christoph, >=20 > Indeed, please make sure to discuss this with Prof. Neese before = implementing. I can't find the post now, but I'm pretty sure there was a = discussion on the ORCA forum a while back about this: there may be cases = where users want/need to proceed to a property calculation even in the = absence of a converged-SCF flag, as with Prof. Fruchtl's geometry = optimization example, and such calculations then become impossible if = the software refuses to continue. >=20 > -Brian >=20 >=20 > On Mon, Nov 22, 2021 at 6:51 AM Herbert Fruchtl = herbert.fruchtl[A]st-andrews.ac.uk = > wrote: >=20 > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl=3D-=3Dst-andrews.ac.uk = ] > Hi Christoph, >=20 > > A meaningful warning was printed by ORCA, but fully agreed, the > > calculation should have stopped. We'll change that for the next ORCA > > (bugfix) release. > >=20 > I agree that this should happen in a frequency calculation, but please=20= > don't do it in geometry optimizations. I sometimes had the problem = (with=20 > older ORCA versions) that when starting at a bad geometry, the SCF=20 > wouldn't converge. An approximately correct gradient that points in = the=20 > roughly right direction at the start of an optimization is better than=20= > the program stopping. >=20 > Cheers, >=20 > Herbert > --=20 > Herbert Fruchtl > Senior Scientific Computing Officer / HPC Administrator > School of Chemistry, IT Services > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 > E-mail to subscribers: CHEMISTRY,ccl.net or = use:= >=20 > E-mail to administrators: CHEMISTRY-REQUEST,ccl.net = or use= >=20 >=20= >=20= >=20=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ = >=20= >=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=_2903753C-3088-4061-B206-9D1DDA1157B4 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = Herbert, Dear Brian,

We had indeed discussed that point recently among the = developers. My opinion is that an unconverged SCF at the beginning of an = optimization is fine for the reasons that you stated. However, an = optimization should never end with an unconverged SCF. In addition, an = unconverged SCF during the numerical Hessian calculation must lead to an = aborted job as the results cannot possibly be reliable. 

This= is how it will be.

Fortunately, with the new SCF converger = and the overall reduced numerical noise from the new grids, this will = hardly be an issue anymore. 

Thanks for the = input!
Best wishes,
Frank

Am 22.11.2021 um 13:00 schrieb Brian Skinn brian.skinn|-|gmail.com <owner-chemistry^-^ccl.net>:

Christoph,

Indeed, please make sure to discuss this with Prof. Neese = before implementing. I can't find the post now, but I'm pretty sure = there was a discussion on the ORCA forum a while back about this: there = may be cases where users want/need to proceed to a property calculation = even in the absence of a converged-SCF flag, as with Prof. Fruchtl's = geometry optimization example, and such calculations then become = impossible if the software refuses to continue.

-Brian


On Mon, Nov 22, 2021 at 6:51 AM Herbert = Fruchtl herbert.fruchtl[A]st-andrews.ac.uk <owner-chemistry,ccl.net> wrote:

Sent to CCL by: Herbert Fruchtl [herbert.fruchtl=3D-=3Dst-andrews.ac.uk]
Hi Christoph,

> A meaningful warning was printed by ORCA, but fully agreed, the
> calculation should have stopped. We'll change that for the next = ORCA
> (bugfix) release.
>
I agree that this should happen in a frequency calculation, but please =
don't do it in geometry optimizations. I sometimes had the problem (with =
older ORCA versions) that when starting at a bad geometry, the SCF
wouldn't converge. An approximately correct gradient that points in the =
roughly right direction at the start of an optimization is better than =
the program stopping.

Cheers,

   Herbert
--
Herbert Fruchtl
Senior Scientific Computing Officer / HPC Administrator
School of Chemistry, IT Services
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532



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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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rBuHQxYPUyDa4KOFPHczt8zUYHP212V3b9Fv9T5VFeFLRn9ePeTrbW4jJgfzIOo5oBukRbRpEitb lFFgZIUX9ib7npA2+40o5hpH4xh5qxakYwQXgi1p7FSAJnEFTfGmc8MI9zpLTsC4wjCjRpKSOTZP YNDgyZi5bs3m4IHryfeV4D79MxWfAAAAAAAA --Apple-Mail=_E920751A-337E-40A5-8D1F-00A13456084A-- From owner-chemistry@ccl.net Mon Nov 22 21:37:00 2021 From: "Xiao Yu Lv lvxiaoyu19940106*163.com" To: CCL Subject: CCL: To: Lv, Yu Xiao -id#mx Message-Id: <-54515-211122212433-26069-ZUql5fCE3/PrA0Q78+DaYw..server.ccl.net> X-Original-From: "Xiao Yu Lv" Date: Mon, 22 Nov 2021 21:24:31 -0500 Sent to CCL by: "Xiao Yu Lv" [lvxiaoyu19940106[A]163.com] Sent to CCL by: Christoph Riplinger [christoph.riplinger[a]gmail.com] Dear Sumangla, > In addition, I want to ask one more thing if the structure got > optimized at the given SCF maxiter without any error. Then, why > frequency calculation is showing SCF convergence error? This is odd and usually does not happen. You could send your output so that the developers can look into it. But I strongly assume that with ORCA5 you will not have that problem anymore. > I have one more query. Can we restart the frequency calculation from > the point it got stopped? Yes, you can using the restart option. It then continues from where it stopped earlier. Best, Christoph name:Lv,YuXiao email:lvxiaoyu19940106_-_163.com