From owner-chemistry@ccl.net Fri Nov 19 03:31:01 2021 From: "Ulrike Salzner salzner!=!fen.bilkent.edu.tr" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54505-211119024144-27751-zHMWidb8ZgMdLASiMB3IxQ[]server.ccl.net> X-Original-From: Ulrike Salzner Content-Type: multipart/alternative; boundary="00000000000045272405d11f67e8" Date: Fri, 19 Nov 2021 10:40:54 +0300 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner###fen.bilkent.edu.tr] --00000000000045272405d11f67e8 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Tatiana, In the original message, it was stated that there was an error termination in the SCF calculation. This is the warning. Best regards, Ulrike Prof. Ulrike Salzner Department of Chemistry Bilkent University 06800 Bilkent, Ankara On Fri, Nov 19, 2021 at 4:48 AM 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 > > On Wed, 17 Nov 2021, Mariusz Rado=C3=85~D mariusz.radon++uj.edu.pl wrot= e: > > > > > 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 mode= s > in > >> transition state when running numfreq with lower SCF maxiter (error > >> termination in SCF). However, when I increase SCF maxiter, I am gettin= g > only > >> one imaginary mode. > >> Can you please explain why on increasing the SCF maxiter, the undesire= d > 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 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 > > > > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > > 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 > --00000000000045272405d11f67e8 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Tatiana,
In the original message, it was stated = that there was an error termination in the SCF calculation. This is the war= ning.
Best regards,
Ulrike
Prof. Ulrike Salzner
Department of Chemistry
Bilke= nt University
06800 Bilkent, Ankara

On Fri, N= ov 19, 2021 at 4:48 AM 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

=C2=A0 On Wed, 17 Nov 2021, Mariusz Rado=C3=85~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 &l= t;owner-chemistry/./ccl.net> wrote:
>>
>>
>> Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla~~<= a href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com<= /a>]
>> 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=C2=A0= (error
>> termination in SCF). However, when I increase SCF maxiter, I am ge= tting only
>> one imaginary mode.
>> Can you please explain why on increasing the SCF maxiter, the unde= sired 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 terminat= ion in SCF). If the SCF procedure is not properly converged, the =E2=80=9Cf= requencies=E2=80=9D (and all other properties) obtained afterwards are rubb= ish... they are totally unreliable and you should not give them any physica= l 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
>
>
>
> -=3D This is automatically added to each message by the mailing script= =3D->
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/sta= ff/tania/tania.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 W= arsaw, POLAND
--00000000000045272405d11f67e8-- From owner-chemistry@ccl.net Fri Nov 19 05:15:00 2021 From: "=?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= mariusz.radon*_*uj.edu.pl" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54506-211119051354-3558-B4YF22H5hhPCiAHLV9d8CQ##server.ccl.net> X-Original-From: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= Content-ID: Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Fri, 19 Nov 2021 10:13:43 +0000 MIME-Version: 1.0 Sent to CCL by: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= [mariusz.radon(-)uj.edu.pl] > On 19 Nov 2021, at 00:54, Tatiana Korona tania=-=tiger.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 “error termination in SCF” 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�~D mariusz.radon++uj.edu.pl wrote: > >> >> Sent to CCL by: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= [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 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 “frequencies” (and all other properties) obtained afterwards 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 -- 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*o*chemia.uj.edu.pl (mariusz.radon*o*uj.edu.pl) Web: https://tungsten.ch.uj.edu.pl/~mradon ORCID: https://orcid.org/0000-0002-1901-8521 From owner-chemistry@ccl.net Fri Nov 19 19:30:00 2021 From: "Christoph Riplinger christoph.riplinger-,-gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54507-211119065608-14062-uUisTt9BVjBRr6nQmwBD1g|server.ccl.net> X-Original-From: Christoph Riplinger Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Fri, 19 Nov 2021 12:55:59 +0100 MIME-Version: 1.0 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 Radoń mariusz.radon*_*uj.edu.pl wrote: > Sent to CCL by: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= [mariusz.radon(-)uj.edu.pl] > > >> On 19 Nov 2021, at 00:54, Tatiana Korona tania=-=tiger.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 “error termination in SCF” 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�~D mariusz.radon++uj.edu.pl wrote: >> >>> Sent to CCL by: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= [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 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 “frequencies” (and all other properties) obtained afterwards 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 > >