From owner-chemistry@ccl.net Wed Nov 17 01:19:00 2021 From: "SUMANGLA ARORA arorasumangla[#]gmail.com" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54500-211117011548-26208-vSLTRwP5zvjdbi/xxz1u8A~~server.ccl.net> X-Original-From: "SUMANGLA ARORA" Date: Wed, 17 Nov 2021 01:15:46 -0500 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 From owner-chemistry@ccl.net Wed Nov 17 05:49:01 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: <-54501-211117054645-2380-TKJUA1UeCFFtb7agft0p7g!^!server.ccl.net> X-Original-From: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= Content-ID: <767472B198F93546A06240436E83370B!^!eurprd04.prod.outlook.com> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 17 Nov 2021 10:46:31 +0000 MIME-Version: 1.0 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[a]chemia.uj.edu.pl (mariusz.radon[a]uj.edu.pl) Web: https://tungsten.ch.uj.edu.pl/~mradon ORCID: https://orcid.org/0000-0002-1901-8521 From owner-chemistry@ccl.net Wed Nov 17 09:17:01 2021 From: "Tobias Kraemer Tobias.Kraemer * mu.ie" To: CCL Subject: CCL:G: [EXTERNAL] CCL:G: SCF convergence in G16 Message-Id: <-54502-211117042825-28517-S2R2pJz31VFfUZ6qLDToow^server.ccl.net> X-Original-From: Tobias Kraemer Content-Language: en-IE Content-Type: multipart/related; boundary="_004_DB8PR02MB55134B41ABA5ABB244E59DED8B9A9DB8PR02MB5513eurp_"; type="multipart/alternative" Date: Wed, 17 Nov 2021 09:28:10 +0000 MIME-Version: 1.0 Sent to CCL by: Tobias Kraemer [Tobias.Kraemer() mu.ie] --_004_DB8PR02MB55134B41ABA5ABB244E59DED8B9A9DB8PR02MB5513eurp_ Content-Type: multipart/alternative; boundary="_000_DB8PR02MB55134B41ABA5ABB244E59DED8B9A9DB8PR02MB5513eurp_" --_000_DB8PR02MB55134B41ABA5ABB244E59DED8B9A9DB8PR02MB5513eurp_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear Igor, Thanks for following up on the question, and sharing your experiences with = this. A lot of things to try out now, and after re-reading that snippet fro= m the Gaussian webpage, I think things start to make sense. I think you are= quite right about the convergence settings, it doesn=92t seem intuitive to= me (especially when transitioning to G16 from G09), but that=92s how it=92= s done now apparenty. Thanks Tobias Dr Tobias Kr=E4mer Assistant Professor of Inorganic Chemistry Department of Chemistry and Hamilton Institute Maynooth University [Diagram Description automatically generated] Maynooth University, Maynooth, Co. Kildare, Ireland. E: tobias.kraemer:+:mu.ie T: +353 (0)1 474 7517 > From: owner-chemistry+tobias.kraemer=3D=3Dmu.ie:+:ccl.net on behalf of Igors Mihailovs igorsm(!)cfi.= lu.lv Date: Tuesday, 16 November 2021 at 19:06 To: Tobias Kraemer Subject: [EXTERNAL] CCL:G: SCF convergence in G16 *Warning* This email originated from outside of Maynooth University's Mail System. Do= not reply, click links or open attachments unless you recognise the sender= and know the content is safe. Dr. Jensen has already given the actual answer but I wanted to comment that= after some tests I had to conclude that Gaussian 16 indeed does not even "= listen" to SCF(Conver=3DN) _until You add also SCF=3DSleazy _. I tested pla= in SCF for a water molecule, no scan. No other IOps documented in the offic= ial guide can make the convergence to untighten: I tried in a monkey fashio= n 5/6=3D4, 5/32=3D3, 5/82=3D4, 5/87=3D4; the only way to get the convergenc= e up to D-04 was to add SCF=3D(Conver=3D2,Sleazy). I don't know why You sho= uld keep it twice the actual value. Maybe this is just the coincidence, may= be has something to do with what is said on Gaussian's home page: Conver=3DN Sets the SCF convergence criterion to 10-N. SCF convergence requires both <= 10-N RMS change in the density matrix and <10-(N-2) maximum change in the d= ensity matrix. Note that the energy change is not used to test convergence;= however, an SCF 10-N RMS density matrix change typically corresponds to a = 10-2N change in energy in atomic units. [..] Note the N-2. _________ Yours sincerely, Igors Mihailovs Research assistant Laboratory of Organic Materials Institute of Solid State Physics University of Latvia On 16.11.21 15:24, Frank Jensen frj###chem.au.dk wrote: Sent to CCL by: Frank Jensen [frj . chem.au.dk] G16 has tightened the SCF convergence check compared to G09. SCFChk is called in link 701 and 801, which calculates integral derivatives= and does the AO to MO transformation, respectively. The SCChk can be turned off by the undocumented iop 127 and 117, setting th= ese to a value larger than -100 i.e. if l701 is causing the problem (likely the case for you) add the keywo= rd iop(7/127=3D-99), if l801 is the problem, add keyword iop(8/117=3D-99) Frank -----Original Message----- > From: owner-chemistry+frj=3D=3Dchem.au.dk() ccl.net On Behalf Of Tobias Kraemer tobias.kraemer.:.mu.ie Sent: 16. november 2021 13:20 To: Frank Jensen Subject: CCL:G: SCF convergence in G16 Sent to CCL by: "Tobias Kraemer" [tobias.kraemer _ mu.ie] Hello everyone, I have a question regarding SCF convergence in G16 (I am using revision B.0= 1, but probably not relevant). I've noticed that during a scan the calculat= ion terminates with an error due to SCF non-convergence. I use a smaller SC= F convergence to speed up the calculation, and here use scf=3D(conver=3D4) = However, this setting seems to be overruled by the SCFChk, which reports SCFChk: SCF convergence is xxxx required 1.0D10-08 I have not seen this before with Gaussian 09 and did not find much informat= ion about this online (some report same issue). Has anyone any advice what = to do in order to de-activate this SCFChk? I am surely not the first person= to experience this problem. Thanks in advance. Best wishes Tobiashttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/che= mistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtE-mail to subscribers:= CHEMISTRY!A!ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST!A!ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.= txt--_000_DB8PR02MB55134B41ABA5ABB244E59DED8B9A9DB8PR02MB5513eurp_ Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Dear Igor,

 

Thanks for following up on the question, and sharing your experienc= es with this. A lot of things to try out now, and after re-reading that sni= ppet from the Gaussian webpage, I think things start to make sense. I think you are quite right about the converge= nce settings, it doesn=92t seem intuitive to me (especially when transition= ing to G16 from G09), but that=92s how it=92s done now apparenty.

 

Thanks

 

Tobias

 

Dr Tobias Kr=E4mer

Assistant Professor of Inorganic Chemistry

Department of Chemistry

and Hamilton Institute

Maynooth University  

 

3D"Diagram=0A=

 

Maynooth University, Maynooth, Co. Kildare,= Ireland.

E: tobias.kraemer:+:mu= .ie T: +353 (0)1 474 7517

 

 

From: owner-chemistry+tob= ias.kraemer=3D=3Dmu.ie:+:ccl.net <owner-chemistry+tobias.kraemer=3D=3Dmu.i= e:+:ccl.net> on behalf of Igors Mihailovs igorsm(!)cfi.lu.lv <owner-che= mistry:+:ccl.net>
Date: Tuesday, 16 November 2021 at 19:06
To: Tobias Kraemer <Tobias.Kraemer:+:mu.ie>
Subject: [EXTERNAL] CCL:G: SCF convergence in G16<= /p>

*Warning*

This email originated from outside of Maynooth University's Mail Syste= m. Do not reply, click links or open attachments unless you recognise the sender and know the content is safe.

Dr. Jensen has already given the actual answer b= ut I wanted to comment that after some tests I had to conclude that Gaussia= n 16 indeed does not even "listen" to SCF(Conver=3DN) _until You add also SCF=3DSleazy _. I tested plain SCF for a water molecul= e, no scan. No other IOps documented in the official guide can make the con= vergence to untighten: I tried in a monkey fashion 5/6=3D4, 5/32=3D3, 5/82= =3D4, 5/87=3D4; the only way to get the convergence up to D-04 was to add SCF=3D(Conver=3D2,Sleazy). I don't know why You shou= ld keep it twice the actual value. Maybe this is just the coincidence, mayb= e has something to do with what is said on Gaussian's home page:

 

Conver=3DN

Sets the SCF convergence criterion to 10-N. SC= F convergence requires both <10-N RMS change in the density m= atrix and <10-(N-2) maximum change in the density matrix. Not= e that the energy change is not used to test convergence; however, an SCF 10-N RMS density matrix chang= e typically corresponds to a 10-2N change in energy in atomic un= its. [..]

Note the N-2.

_________=
Yours sincerely,
Igors Mihailovs
Research assistant
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia<= /o:p>

 

On 16.11.21 15:24, = Frank Jensen frj###chem.au.dk wrote:

Sent to CCL by: Frank Jensen [frj . chem.au.dk]
G16 has tightened the SCF convergence check compared to G09.
SCFChk is called in link 701 and 801, which calculates integral deriva=
tives and does the AO to MO transformation, respectively.
The SCChk can be turned off by the undocumented iop 127 and 117, setti=
ng these to a value larger than -100
i.e. if l701 is causing the problem (likely the case for you) add the =
keyword iop(7/127=3D-99), if l801 is the problem, add keyword iop(8/117=3D-=
99)
 
Frank
 
-----Original Message-----
From: owner-chemistry+frj=3D=3Dchem.au.dk() ccl.net <owner-chemistr=
y+frj=3D=3Dchem.au.dk() ccl.net> On Behalf Of Tobias Kraemer tobias.krae=
mer.:.mu.ie
Sent: 16. november 2021 13:20
To: Frank Jensen <frj() chem.au.dk>
Subject: CCL:G: SCF convergence in G16
 
 
Sent to CCL by: "Tobias  Kraemer" [tobias.kraemer _ mu.=
ie] Hello everyone,
 
 
I have a question regarding SCF convergence in G16 (I am using revisio=
n B.01, but probably not relevant). I've noticed that during a scan the cal=
culation terminates with an error due to SCF non-convergence. I use a small=
er SCF convergence to speed up the calculation, and here use scf=3D(conver=
=3D4) However, this setting seems to be overruled by the SCFChk, which repo=
rts 
 
SCFChk: SCF convergence is xxxx  required 1.0D10-08

 


I have not seen this before with Gaussian 09 and did not find much inf=
ormation about this online (some report same issue). Has anyone any advice =
what to do in order to de-activate this SCFChk? I am surely not the first p=
erson to experience this problem.


 


Thanks in advance.


 


Best wishes


 


Tobiashttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.ne=
t/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtE-mail to subscri=
bers: CHEMISTRY!A!ccl.net or use=
:


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E-mail to administrators: CHEMISTRY-REQUEST!A!ccl.net or use


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DhQkT5wXkTa+AyV/Xd12IyBF/Lv2o1ng1BczFHVdxUFIOa0cy0CIttUWSlVaTCTLXDsHF8kkSi2C i+ovHyUdFplPoKnmqlCudpr0NOGqyztobaqEEN5QaQBFoFSt6zn9O/8u/Tog8teNSW+V5tJLRQeW W2vyaIb7tUE4x7EMjeIClmUAx4nk3rhIClHUZWnhWAYXy93WFo5hIILe9D4rIY5QNBeeOiZ28Ayx 0rcDHx1ou1lowlGXe6hg9zcIZXGR7O0uiLue0LqOrdtkqDAUClBEGtg1YfS7qqDYO2UUOuSvjjZe GIooOfpjbc5e0tpMEe7rrzvg7rjyjwcehBBCRCASS7WR0U88F5iQ3oGJDrTdq1Bue0t5bmtFtrk2 36KvIOwWIQ4BAJ4FBxAAFAEsADSLSpRaZWAnZUi8NqqbKrhLx6K9DrQ9iHAsy1BuhnLbW+udxgZr c5WtuYalKcBxAonCyz9S6h0k0wSJFBpUIL7HZm8d8vDyf4wChNDp1j9DAAAAAElFTkSuQmCCAAA= --_004_DB8PR02MB55134B41ABA5ABB244E59DED8B9A9DB8PR02MB5513eurp_-- From owner-chemistry@ccl.net Wed Nov 17 09:53:00 2021 From: "Benjamin Helmich-Paris helmichparis-x-kofo.mpg.de" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54503-211117051015-32493-0FpGsMvMlxbmLAU4xujHfw(_)server.ccl.net> X-Original-From: Benjamin Helmich-Paris Content-Type: multipart/alternative; boundary="Apple-Mail=_A633ACBC-1A7B-4A47-B830-5DECB56F3B88" Date: Wed, 17 Nov 2021 11:09:54 +0100 MIME-Version: 1.0 (Mac OS X Mail 14.0 \(3654.120.0.1.13\)) Sent to CCL by: Benjamin Helmich-Paris [helmichparis##kofo.mpg.de] --Apple-Mail=_A633ACBC-1A7B-4A47-B830-5DECB56F3B88 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Dear Sumangla, it seems that your SCF calculation wasn=E2=80=99t fully converged, which = is necessary for property calculations. You may get more help on the orcaforum=20 https://orcaforum.kofo.mpg.de/app.php/portal = where you could also post your in/outputs. Kind regards, Benjamin Helmich-Paris ---------------------------------------------------------- Dr. Benjamin Helmich-Paris Max-Planck-Institut f=C3=BCr Kohlenforschung Molecular Theory and Spectroscopy Kaiser-Wilhelm-Platz 1 D-45470 M=C3=BClheim an der Ruhr room: 2.18b mailto: helmichparis . kofo.mpg.de phone: +49 (0) 208 306 2164 ----------------------------------------------------------- > On 17. Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]gmail.com = wrote: >=20 >=20 > 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=20 > transition state when running numfreq with lower SCF maxiter (error=20= > termination in SCF). However, when I increase SCF maxiter, I am = getting only=20 > one imaginary mode.=20 > Can you please explain why on increasing the SCF maxiter, the = undesired modes=20 > vanish?=20 >=20 >=20 > Thanks > Sumangla >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_A633ACBC-1A7B-4A47-B830-5DECB56F3B88 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8" Dear = Sumangla,


it seems that your SCF calculation = wasn=E2=80=99t fully converged, which is necessary
for property calculations. You may get more help on the = orcaforum 

https://orcaforum.kofo.mpg.de/app.php/portal

where you could also = post your in/outputs.


Kind regards,

Benjamin = Helmich-Paris

----------------------------------------------------------
Dr. Benjamin Helmich-Paris
Max-Planck-Institut = f=C3=BCr Kohlenforschung
Molecular Theory and = Spectroscopy
Kaiser-Wilhelm-Platz 1
D-45470 = M=C3=BClheim an der Ruhr

room: 2.18b

mailto: helmichparis . kofo.mpg.de
phone: +49 (0) 208 = 306 2164
-----------------------------------------------------------

On 17. Nov 2021, at 07:15, SUMANGLA ARORA arorasumangla[#]gmail.com <owner-chemistry . ccl.net> 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



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