From owner-chemistry@ccl.net Mon Jul 11 02:57:00 2022 From: "Grigoriy Zhurko reg_zhurko(_)chemcraftprog.com" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54758-220711023353-19330-VoP6GyFL90BNUTMsL2JyWQ.@.server.ccl.net> X-Original-From: "Grigoriy Zhurko" Date: Mon, 11 Jul 2022 02:33:50 -0400 Sent to CCL by: "Grigoriy Zhurko" [reg_zhurko|-|chemcraftprog.com] > Imaginary modes under '-10 cm-1' if not many can be safely ignored. Can you provide a citation for this hint? > You > could try to get rid > of the imaginary mode by distorting the structure along the bond, angle or > dihedral which is > causing the imaginary mode. In my case this did not help; more precisely, any repeating of the optimization with another starting point can produce the frequencies without negative ones with some probability. So, if I only want to get rid of the imaginary frequencies, I can achieve that via repeating the optimization, but I suppose that such an approach looks like a kind of quackery. Again, is that correct that small frequencies are usually very anharmonical and thus they produce big errors in computing the entropy? > 'TightSCF TightOpt Grid7 Gridx9' seems to work for all of our systems > upto 200 atoms, producing > accurate results in good agreement with experimental observations. Currently I tried the combination of keywords !TightOpt DefGrid3 VeryTightSCF %geom ENFORCESTRICTCONVERGENCE True. One job with these keywords produced correct frequencies, however I am not sure it will be always so. And this job demanded much more CPU time, so even if it helps, I can't use these keywords with all my jobs. So, again the main question is not how to get rid of the imaginary frequencies, but to explain in the paper, why they are produced and why I can't compute the entropy with my jobs. If I am not mistaken, the vibrational entropy is computed as a sum of contributions by each vibrational mode. So, one more question is, is the following approach correct - omit the small modes when computing the entropy? Grigoriy, https://chemcraftprog.com From owner-chemistry@ccl.net Mon Jul 11 04:23:00 2022 From: "Neese, Frank neese**kofo.mpg.de" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54759-220711042143-29092-c8d8l/Bo03H63g2eX8Wdmg]*[server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_D8326CE3-1A26-42F5-BA35-E4ADEC8013DE"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Mon, 11 Jul 2022 08:21:35 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese:_:kofo.mpg.de] --Apple-Mail=_D8326CE3-1A26-42F5-BA35-E4ADEC8013DE Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 > In my case this did not help; more precisely, any repeating of the=20 > optimization with another starting point can produce the frequencies = without=20 > negative ones with some probability. So, if I only want to get rid of = the=20 > imaginary frequencies, I can achieve that via repeating the = optimization, but=20 > I suppose that such an approach looks like a kind of quackery. I am not sure what you mean by =E2=80=9Equackery=E2=80=9C? Any optimiser = brings the gradient to zero to find a stationary point. This stationary = point can be a minimum, maximum or a n'th order saddle point. What kind = of point was found is determined by analyzing the eigenvalue structure = of the Hessian. It is not a bug or misbehaviour of the optimiser to land = on a saddle point, especially, when you have loosely bound molecular = complexes as is the case for explicit solvation. It is absolutely proper = procedure to then search for a nearby minimum that eliminates the = negative frequencies.=20 However, it is not the point to repeat the optimisation from "some=E2=80=9C= other starting point and hope that it eliminates the negative = frequencies. Instead, what needs to be done is to displace the system = along the normal mode with the (or one of the) negative frequency(ies) = and then reoptimize.=20 In order to make this as easy as possibles we have provided a compound = script with ORCA 5.0 and later that does this automatically and = systematically. It is as easy to use as:=20 * int -1 1 C 0 0 0 0.00 0.0 0.0 F 1 0 0 1.60 0.0 0.0 H 1 2 0 1.09 90.0 0.0 H 1 3 2 1.09 120.0 90.0 H 1 4 3 1.09 120.0 180.0 F 1 2 4 1.60 180.0 180.0 * %compound "iterativeOptimization.cmp" That is your entire input!=20 The script should be slightly edited to provide your desired level of = theory and a cutoff frequency that you accept as reasonable. I will = provide it below. It should be straightforward to adapt.=20 >> 'TightSCF TightOpt Grid7 Gridx9' seems to work for all of our = systems >> upto 200 atoms, producing >> accurate results in good agreement with experimental observations. These keywords are deprecated with ORCA 5.0 and later (as explained = before) > Currently I tried the combination of keywords !TightOpt DefGrid3=20 > VeryTightSCF %geom ENFORCESTRICTCONVERGENCE True. That is fine and gives you a numerically very sound result.=20 Good luck!=20 IterativeOptimization.cmp: # Name: IterativeOptimization # # *************************************** DESCRIPTION = *********************************************** # iterative Optimization protocol to find structure with no negative # frequencies (e.g. real minima) # =20 # Step 1. Run an optimization and frequencies outside the loop # Step 2. Check the frequencies. If there are negative ones # use the hessian of the appropriate normal mode to adjust # the geometry # # *************************************** DETAILS = ************************************************ # MaxNTries : maximum number of tries to find a minimum # CutOff : CutOff frequency that is still acceptable (negative, in = cm**-1) # ****************************************** METHOD = ************************************************ # # # # Define variables Variable MaxNTries =3D 25; Variable CutOff =3D -10; Variable displacement =3D 0.6; Variable NNegative =3D 0; Variable freqs[]; Variable modes[]; Variable NFreq; Variable limit; Variable done; Variable FinalEnergy;=20 # =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D # Start a for loop over number of tries # =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D For itry =46rom 1 To maxNTries Do # ---------------------------------- # Run a geometry optimization # ---------------------------------- New_Step ! tightopt freq verytightscf nopop def2-TZVP xyzfile Step_End# Name: IterativeOptimization # # *************************************** DESCRIPTION = *********************************************** # iterative Optimization protocol to find structure with no negative # frequencies (e.g. real minima) # =20 # Step 1. Run an optimization and frequencies outside the loop # Step 2. Check the frequencies. If there are negative ones # use the hessian of the appropriate normal mode to adjust # the geometry # # *************************************** DETAILS = ************************************************ # MaxNTries : maximum number of tries to find a minimum # CutOff : CutOff frequency that is still acceptable (negative, in = cm**-1) # ****************************************** METHOD = ************************************************ # # # # Define variables Variable MaxNTries =3D 25; Variable CutOff =3D -10; =20 Variable displacement =3D 0.6; Variable NNegative =3D 0; Variable freqs[]; Variable modes[]; Variable NFreq; Variable limit; Variable done; Variable FinalEnergy;=20 # =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D # Start a for loop over number of tries # =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D For itry =46rom 1 To maxNTries Do # ---------------------------------- # Run a geometry optimization # ---------------------------------- New_Step ! pbe tightopt freq verytightscf nopop DefGrid3 def2-TZVP def2/J = xyzfile Step_End Read freqs =3D THERMO_FREQS[itry]; Read modes =3D HESSIAN_MODES[itry]; Read NFreq =3D THERMO_NUM_OF_FREQS[itry]; limit =3D NFreq - 1; # ---------------------------------- # check for sufficeintly negative=20 # frequencies # ---------------------------------- NNegative =3D 0; For ifreq =46rom 0 to limit Do if ( freqs[ifreq] < CutOff ) then New_Geom =3D Displace itry modes ifreq displacement NNegative =3D NNegative + 1; endif endfor If ( NNegative =3D 0) then goto OptDone; endif endfor OptDone : if (NNegative>0) then done =3D 0; print("ERROR The program did not find a minimum. There are %9.3lf = negative frequencies after %9.3lf steps", NNegative,itry); #abort(); else done =3D 1; print("SUCCESS minimum found after %9.3lf steps", itry); endif > One job with these keywords=20 > produced correct frequencies, however I am not sure it will be always = so. And=20 > this job demanded much more CPU time, so even if it helps, I can't use = these=20 > keywords with all my jobs. So, again the main question is not how to = get rid=20 > of the imaginary frequencies, but to explain in the paper, why they = are=20 > produced and why I can't compute the entropy with my jobs. > If I am not mistaken, the vibrational entropy is computed as a sum of=20= > contributions by each vibrational mode. So, one more question is, is = the=20 > following approach correct - omit the small modes when computing the = entropy? >=20 > Grigoriy, > https://chemcraftprog.com >=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 = --------------------------------------------------------------------------= -- 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|a|kofo.mpg.de=20 = --------------------------------------------------------------------------= -- --Apple-Mail=_D8326CE3-1A26-42F5-BA35-E4ADEC8013DE Content-Disposition: attachment; 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QDyRwqKglGCmodWu0bn1gMjmPosXAAAAAAAA --Apple-Mail=_D8326CE3-1A26-42F5-BA35-E4ADEC8013DE-- From owner-chemistry@ccl.net Mon Jul 11 04:57:01 2022 From: "Neese, Frank neese+/-kofo.mpg.de" To: CCL Subject: CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54760-220711042639-30644-NObekvkw8PtvcC2CnVWvvw..server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_E4700791-9580-48C8-B1EB-3A02142020AA"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Mon, 11 Jul 2022 08:26:31 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese-.-kofo.mpg.de] --Apple-Mail=_E4700791-9580-48C8-B1EB-3A02142020AA Content-Type: multipart/alternative; boundary="Apple-Mail=_00210577-E6E7-425E-B5B7-8FD4D627CE3A" --Apple-Mail=_00210577-E6E7-425E-B5B7-8FD4D627CE3A Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 >=20 > I was getting Negative frequencies whenever I used more than one node = in the calculations.=20 > One of the ORCA users told me that the issue with the appearance of = the Negative frequencies came from using more than one node. Of course, = those frequencies disappeared right after I used one node... hope that's = your problem. >=20 If that is true, it must have been a temporary bug that has long been = fixed.=20 It is definitely not accurate information on the parallelization of = ORCA. =20 Everybody is encouraged to update to ORCA 5.0.3. which is the by far = most powerful of the program yet.=20 >=20 > Le dimanche 10 juillet 2022 =C3=A0 09:44:36 UTC+1, Neese, Frank = neese]![kofo.mpg.de a =C3=A9crit : >=20 >=20 > Just to briefly clarify >=20 >> TightSCF TightOpt Grid7 Gridx9' >=20 > Is ORCA pre 5.0. with 5.0 these old grids are gone and the new grids = are much more accurate and don=E2=80=98t need bumping up.=20 >=20 > The OP has tried these things and the negative frequencies remained, = meaning that they are not numerical noise. The OP was advised to = displace the molecule along the respective real modes. It was also = pointed out to him that there is a compound script that comes with ORCA = 5.0 and later that automatically displaces the molecule along any = negative frequency mode until all negative frequencies are gone.=20 >=20 > That is the best advise I am able to give.=20 >=20 > Sent from my iPad >=20 >> On 10. Jul 2022, at 07:56, Sachin Ramesh sachinadityaramesh() = gmail.com wrote: >>=20 >> =EF=BB=BF >> Hi, >>=20 >> Imaginary modes under '-10 cm-1' if not many can be safely = ignored. You could try to get rid=20 >> of the imaginary mode by distorting the structure along the bond, = angle or dihedral which is=20 >> causing the imaginary mode.=20 >>=20 >> I should add that imaginary modes are tricky to get rid of when = the solvent correction is used.=20 >> The optimization could be done using solvent correction and frequency = can be computed in gas phase.=20 >>=20 >> 'TightSCF TightOpt Grid7 Gridx9' seems to work for all of our = systems upto 200 atoms, producing=20 >> accurate results in good agreement with experimental observations. =20= >>=20 >> Hope this helps=20 >>=20 >> with best=20 >> - Sachin=20 >>=20 >> On Sat, Jul 9, 2022 at 7:32 PM Grigoriy Zhurko = reg_zhurko.:.chemcraftprog.com = > wrote: >>=20 >> Sent to CCL by: "Grigoriy Zhurko" [reg_zhurko()chemcraftprog.com = ] >> Hello, >> I compute some molecules with Orca 5.0.3, and the computation = sometimes=20 >> produces small negative frequencies, despite the symmetry of the = molecules is=20 >> C1. If I repeat the computation with another starting point, with = some=20 >> probability all frequencies are positive. >> I found that this problem arises when two additions to the model are = added:=20 >> the solvent model (!CPCM(Water)) and additions of some explicit water=20= >> molecules to the whole model. I understand that these water molecules = produce=20 >> very small frequencies along the h-bonds, and these frequencies can = become=20 >> negative because of some problems with numerical integration. I tried = the=20 >> combination of options !DefGrid3, !TightOpt, !VeryTightSCF, and still=20= >> sometimes the negative frequencies are produced. Maybe I need to = further=20 >> increase the computational accuracy with options like = "!VeryTightOpt",=20 >> "!DefGrid9", UltraTightSCF? I suppose you understand what I mean; = currently=20 >> I didn't find the information in the manual, how to further decrease = the=20 >> optimization convergence threshold or increase the accuracy of DFT = grid.=20 >> Please suggest how to do that. >> In my work I can avoid using the frequencies since I need mainly the=20= >> energies; however I need to explain this somehow in the paper. I = suppose, it=20 >> is not good to compute the entropy of molecules with my keywords, = because=20 >> small frequencies produce big errors with vibrational entropy. So, = please=20 >> suggest me, what should I write in my papers, to explain that it is = not good=20 >> to compute the Gibbs energy of my molecules, but it is correct to = compute and=20 >> use the common energy. >>=20 >> Grigoriy Zhurko >> https://chemcraftprog.com >>=20 >>=20 >>=20 >> -=3D This is automatically added to each message by the mailing = script =3D-=20 >> E-mail to subscribers: CHEMISTRY**ccl.net = or use: >> <=3D"" a=3D""> >>=20 >> E-mail to administrators: = CHEMISTRY-REQUEST**ccl.ne= t or use >> <=3D"" a=3D""> >> =C2=A0 =C2=A0 =C2=A0 = <=3D"" a=3D""> >>=20 >> Before posting, check wait time at: = http://www.ccl.net = >>=20=20 >> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ = >>=20= >> <=3D"" a=3D""> >>=20 >> RTFI: = http://www.ccl.net/chemistry/aboutccl/ins= tructions/ >>=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=_00210577-E6E7-425E-B5B7-8FD4D627CE3A Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8

= I was getting Negative frequencies  whenever I used more = than one node in the calculations. 
One of the ORCA = users told me that the issue  with the = appearance of the Negative frequencies  came from using more than = one node. Of course, those frequencies disappeared right after I used = one node... hope that's your problem.


If that is true, it must have been a = temporary bug that has long been fixed. 
It = is definitely not accurate information on the parallelization of ORCA. =  

Everybody is encouraged to = update to ORCA 5.0.3. which is the by far most powerful of the program = yet. 



=20
=20
Le dimanche 10 juillet 2022 =C3=A0 09:44:36 UTC+1, = Neese, Frank neese]![kofo.mpg.de <owner-chemistry|*|ccl.net> a =C3=A9crit :


Just to briefly clarify

TightSCF TightOpt Grid7 Gridx9'

Is ORCA pre 5.0. with 5.0 these old grids are gone and the new grids are = much more accurate and don=E2=80=98t need bumping up. 

The OP has tried these things and the negative = frequencies remained, meaning that they are not numerical noise. The OP = was advised to displace the molecule along the respective real modes. It = was also pointed out to him that there is a compound script that comes with ORCA 5.0 and later that automatically displaces the = molecule along any negative frequency mode until all negative = frequencies are gone. 

That is the best advise I am able to give. 

Sent from my iPad

On 10. Jul 2022, at 07:56, Sachin = Ramesh sachinadityaramesh() gmail.com <owner-chemistry|*|ccl.net> wrote:

=EF=BB=BF
Hi,

   Imaginary modes under '-10 cm-1' if not = many can be safely ignored. You could try to get rid 
of the imaginary mode by distorting the structure along = the bond, angle or dihedral which is 
causing the imaginary mode. 

   I should add that imaginary modes are = tricky to get rid of when the solvent correction is used. 
The optimization could be done using solvent correction = and frequency can be computed in gas phase. 

  'TightSCF TightOpt Grid7 Gridx9' seems to work = for all of our systems upto 200 atoms, producing 
accurate results in good agreement with experimental = observations.  

Hope this helps 

with best 
- Sachin 

On Sat, = Jul 9, 2022 at 7:32 PM Grigoriy Zhurko reg_zhurko.:.chemcraftprog.com <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "Grigoriy  Zhurko" [reg_zhurko()chemcraftprog.com]
Hello,
I compute some molecules with Orca 5.0.3, and the computation sometimes =
produces small negative frequencies, despite the symmetry of the = molecules is
C1. If I repeat the computation with another starting point, with some =
probability all frequencies are positive.
I found that this problem arises when two additions to the model are = added:
the solvent model (!CPCM(Water)) and additions of some explicit water =
molecules to the whole model. I understand that these water molecules = produce
very small frequencies along the h-bonds, and these frequencies can = become
negative because of some problems with numerical integration. I tried = the
combination of options !DefGrid3, !TightOpt, !VeryTightSCF, and still =
sometimes the negative frequencies are produced. Maybe I need to further =
increase the computational accuracy with options like "!VeryTightOpt", =
"!DefGrid9", UltraTightSCF? I suppose you understand what I mean; = currently
I didn't find the information in the manual, how to further decrease the =
optimization convergence threshold or increase the accuracy of DFT grid. =
Please suggest how to do that.
In my work I can avoid using the frequencies since I need mainly the
energies; however I need to explain this somehow in the paper. I = suppose, it
is not good to compute the entropy of molecules with my keywords, = because
small frequencies produce big errors with vibrational entropy. So, = please
suggest me, what should I write in my papers, to explain that it is not = good
to compute the Gibbs energy of my molecules, but it is correct to = compute and
use the common energy.

Grigoriy Zhurko
https://chemcraftprog.com



-=3D This is automatically added to each message by the mailing script = =3D-=20
E-mail to subscribers: CHEMISTRY**ccl.net or use:
      <=3D"" a=3D"">

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      <=3D"" a=3D"">
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=20

=
---------------------------------------------------------------------= -------
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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CXECLICYacyJi7pqH/WdxzuAMv3LH/jf4wCD8Dl222Y52iSYwVva2mSfCbIx7Sdp2YXGvH9LLUL3 U3MTh6TWGJurJ8a9nwOM+3h4JBq4cemyD+/H8P9JK6uvXOIqatoZ6++RAgEgawzmqiaVVtd5GvbT 5Y+3ktvpRypkGv7RfsOTmfvpftT8AAAAAAAA --Apple-Mail=_E4700791-9580-48C8-B1EB-3A02142020AA-- From owner-chemistry@ccl.net Mon Jul 11 05:32:01 2022 From: "SUMANGLA ARORA arorasumangla:gmail.com" To: CCL Subject: CCL: Generation of .gbw file for each step in optimization Message-Id: <-54761-220711045520-9490-Puge4VMV6SWxmmtprx2yXg ~~ server.ccl.net> X-Original-From: "SUMANGLA ARORA" Date: Mon, 11 Jul 2022 04:55:15 -0400 Sent to CCL by: "SUMANGLA ARORA" [arorasumangla(-)gmail.com] Dear All, I am optimizing a structure using the ORCA-5.0.3. In that, I need to generate .gbw file for every step. Is it possible to generate a .gbw file for each step? If yes, how can we do so? Thanks & Regards, Sumangla From owner-chemistry@ccl.net Mon Jul 11 06:11:00 2022 From: "Sachin Ramesh sachinadityaramesh^gmail.com" To: CCL Subject: CCL: [CCL] CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54762-220711061005-17731-2py5r2DUxG7iFy65Kqjj0g * server.ccl.net> X-Original-From: Sachin Ramesh Content-Type: multipart/alternative; boundary="000000000000e2f5ac05e384c04a" Date: Mon, 11 Jul 2022 15:41:38 +0530 MIME-Version: 1.0 Sent to CCL by: Sachin Ramesh [sachinadityaramesh##gmail.com] --000000000000e2f5ac05e384c04a Content-Type: text/plain; charset="UTF-8" There are several discussions on the ORCA users forum ( https://orcaforum.kofo.mpg.de/) regarding imaginary modes. I think the topic "Imaginary frequencies after optimization Pd complex" should be helpful. -Sachin On Mon, Jul 11, 2022 at 2:40 PM Grigoriy Zhurko reg_zhurko(_) chemcraftprog.com wrote: > > Sent to CCL by: "Grigoriy Zhurko" [reg_zhurko|-|chemcraftprog.com] > > Imaginary modes under '-10 cm-1' if not many can be safely ignored. > > Can you provide a citation for this hint? > > > You > > could try to get rid > > of the imaginary mode by distorting the structure along the bond, angle > or > > dihedral which is > > causing the imaginary mode. > > In my case this did not help; more precisely, any repeating of the > optimization with another starting point can produce the frequencies > without > negative ones with some probability. So, if I only want to get rid of the > imaginary frequencies, I can achieve that via repeating the optimization, > but > I suppose that such an approach looks like a kind of quackery. > Again, is that correct that small frequencies are usually very > anharmonical > and thus they produce big errors in computing the entropy? > > > 'TightSCF TightOpt Grid7 Gridx9' seems to work for all of our systems > > upto 200 atoms, producing > > accurate results in good agreement with experimental observations. > > Currently I tried the combination of keywords !TightOpt DefGrid3 > VeryTightSCF %geom ENFORCESTRICTCONVERGENCE True. One job with these > keywords > produced correct frequencies, however I am not sure it will be always so. > And > this job demanded much more CPU time, so even if it helps, I can't use > these > keywords with all my jobs. So, again the main question is not how to get > rid > of the imaginary frequencies, but to explain in the paper, why they are > produced and why I can't compute the entropy with my jobs. > If I am not mistaken, the vibrational entropy is computed as a sum of > contributions by each vibrational mode. So, one more question is, is the > following approach correct - omit the small modes when computing the > entropy? > > Grigoriy, > https://chemcraftprog.com> > > --000000000000e2f5ac05e384c04a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
There are several discussions on the ORCA users forum= (https://orcaforum.kofo.mpg.de/= )
=C2=A0regarding=C2=A0imaginary modes.=C2=A0

=C2=A0I think = the topic "Imaginary frequencies after optimization Pd complex" s= hould be helpful.

-Sachin=C2=A0

On Mon, Jul 11,= 2022 at 2:40 PM Grigoriy Zhurko reg_zhurko(_)chemcraftprog.com <owner-chemistry!=!ccl.net> wrote:

Sent to CCL by: "Grigoriy=C2=A0 Zhurko" [reg_zhurko|-|chemcraftpro= g.com]
>=C2=A0 =C2=A0 Imaginary modes under '-10 cm-1' if not many can = be safely ignored.

=C2=A0Can you provide a citation for this hint?

>=C2=A0 You
> could try to get rid
> of the imaginary mode by distorting the structure along the bond, angl= e or
> dihedral which is
> causing the imaginary mode.

=C2=A0 In my case this did not help; more precisely, any repeating of the <= br> optimization with another starting point can produce the frequencies withou= t
negative ones with some probability. So, if I only want to get rid of the <= br> imaginary frequencies, I can achieve that via repeating the optimization, b= ut
I suppose that such an approach looks like a kind of quackery.
=C2=A0 Again, is that correct that small frequencies are usually very anhar= monical
and thus they produce big errors in computing the entropy?

>=C2=A0 =C2=A0'TightSCF TightOpt Grid7 Gridx9' seems to work for= all of our systems
> upto 200 atoms, producing
> accurate results in good agreement with experimental observations.

=C2=A0 Currently I tried the combination of keywords !TightOpt DefGrid3 VeryTightSCF %geom ENFORCESTRICTCONVERGENCE True. One job with these keywor= ds
produced correct frequencies, however I am not sure it will be always so. A= nd
this job demanded much more CPU time, so even if it helps, I can't use = these
keywords with all my jobs. So, again the main question is not how to get ri= d
of the imaginary frequencies, but to explain in the paper, why they are produced and why I can't compute the entropy with my jobs.
If I am not mistaken, the vibrational entropy is computed as a sum of
contributions by each vibrational mode. So, one more question is, is the following approach correct - omit the small modes when computing the entrop= y?

Grigoriy,
= https://chemcraftprog.com



-=3D This is automatically added to each message by the mailing script =3D-=
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--000000000000e2f5ac05e384c04a-- From owner-chemistry@ccl.net Mon Jul 11 06:46:00 2022 From: "Simmie, John john.simmie ~~ nuigalway.ie" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) & Entropy Message-Id: <-54763-220711062110-26864-tbS7X+q/weVnPs6lFdytJg-#-server.ccl.net> X-Original-From: "Simmie, John" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Mon, 11 Jul 2022 10:21:00 +0000 MIME-Version: 1.0 Sent to CCL by: "Simmie, John" [john.simmie : nuigalway.ie] > One job with these keywords > produced correct frequencies, however I am not sure it will be always so. And > this job demanded much more CPU time, so even if it helps, I can't use these > keywords with all my jobs. So, again the main question is not how to get rid > of the imaginary frequencies, but to explain in the paper, why they are > produced and why I can't compute the entropy with my jobs. > If I am not mistaken, the vibrational entropy is computed as a sum of > contributions by each vibrational mode. So, one more question is, is the > following approach correct - omit the small modes when computing the entropy? Small modes do contribute very strongly to the vibrational entropy whereas for example C--H stretches are of much less relevance So no, you cannot ignore them; the question that you have to consider is whether such modes are true vibrations and if not whether a different treatment is required. Emeritus Professor John M. Simmie School of Chemistry Rm 243 National University of Ireland, Galway Ireland H91 TK33 +353-86-805-9948 ::: +353-91-592462 0000-0003-0714-7956 From owner-chemistry@ccl.net Mon Jul 11 07:21:00 2022 From: "Massimo Ottonelli Massimo.Ottonelli|a|unige.it" To: CCL Subject: CCL: Gaussian 09 limit on SCF for MM Message-Id: <-54764-220711070529-1095-nLdFYT0fCLdn16b6J+5nig++server.ccl.net> X-Original-From: Massimo Ottonelli Content-Disposition: inline Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Date: Mon, 11 Jul 2022 13:05:20 +0200 MIME-Version: 1.0 Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli*|*unige.it] Dear all, performing an scf MM (Uff) calculations on a very large system with G09 I get an error since the limit of scf steps is passed. I remember that the MaxStp limit (default ) can be overcomed with the IOP command but I don't remember the correct sintax. Could someone help me in recover it? Thanks in advance -- ====================================================== Dr. Massimo Ottonelli, PhD in Chimica Teorica Address: Universita' degli studi di Genova via Dodecaneso, 31 I-16146 Genova Dipartimento di Chimica e Chimica Industriale Laboratorio di Chimica Teorica e Quantistica E-mail:massimo.ottonelli-,-unige.it Tel: +39-010-3536105 ====================================================== From owner-chemistry@ccl.net Mon Jul 11 11:38:01 2022 From: "Peter Jarowski peterjarowski-.-gmail.com" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) & Entropy Message-Id: <-54765-220711093306-14535-odpdaMwdZ+BJMNS9pflKNA===server.ccl.net> X-Original-From: Peter Jarowski Content-Type: multipart/alternative; boundary="0000000000003997e205e38797c9" Date: Mon, 11 Jul 2022 15:32:49 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Jarowski [peterjarowski[*]gmail.com] --0000000000003997e205e38797c9 Content-Type: text/plain; charset="UTF-8" Hi Thanks for this. However, again, this statement is made without quantitative support or a reference. If we indeed need to remove these little lateral frequencies we should know what magnitude of error they introduce beforehand. Perhaps for many of us, a few kal/mol error in entropy is acceptable because we can depend, for example, on error cancellation later on. "contribute very strongly " is not a technical statement. Searching for such a reference would be difficult. Perhaps someone knows from where this policy comes from. Best regards, Peter On Mon, Jul 11, 2022 at 3:28 PM Simmie, John john.simmie ~~ nuigalway.ie < owner-chemistry]-[ccl.net> wrote: > > Sent to CCL by: "Simmie, John" [john.simmie : nuigalway.ie] > > One job with these keywords > > produced correct frequencies, however I am not sure it will be always > so. And > > this job demanded much more CPU time, so even if it helps, I can't use > these > > keywords with all my jobs. So, again the main question is not how to get > rid > > of the imaginary frequencies, but to explain in the paper, why they are > > produced and why I can't compute the entropy with my jobs. > > If I am not mistaken, the vibrational entropy is computed as a sum of > > contributions by each vibrational mode. So, one more question is, is the > > following approach correct - omit the small modes when computing the > entropy? > > Small modes do contribute very strongly to the vibrational entropy whereas > for example C--H stretches are of much less relevance > So no, you cannot ignore them; the question that you have to consider is > whether such modes are true vibrations and if not whether a different > treatment is required. > > Emeritus Professor John M. Simmie > School of Chemistry Rm 243 > National University of Ireland, Galway > Ireland H91 TK33 > +353-86-805-9948 ::: +353-91-592462 > 0000-0003-0714-7956> > > --0000000000003997e205e38797c9 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi Thanks for this.

However, again, this statement is made without quantitative suppor= t or a reference. If we indeed need to remove these little lateral frequenc= ies we should know what magnitude of error they introduce beforehand. Perha= ps for many of us, a few kal/mol error in entropy is acceptable because we = can depend, for example, on error cancellation later on.

"contribute very strongly " is not a technical statement. = Searching for such a reference would be difficult. Perhaps someone knows fr= om where this policy comes from.

Best regards,

Peter

<= div dir=3D"ltr" class=3D"gmail_attr">On Mon, Jul 11, 2022 at 3:28 PM Simmie= , John john.simmie ~~ nuigalway.ie <= owner-chemistry]-[ccl.net> = wrote:

Sent to CCL by: "Simmie, John" [john.simmie : nuigalway.ie]
> One job with these keywords
> produced correct frequencies, however I am not sure it will be always = so. And
> this job demanded much more CPU time, so even if it helps, I can't= use these
> keywords with all my jobs. So, again the main question is not how to g= et rid
> of the imaginary frequencies, but to explain in the paper, why they ar= e
> produced and why I can't compute the entropy with my jobs.
> If I am not mistaken, the vibrational entropy is computed as a sum of =
> contributions by each vibrational mode. So, one more question is, is t= he
> following approach correct - omit the small modes when computing the e= ntropy?

Small modes do contribute very strongly to the vibrational entropy whereas = for example C--H stretches are of much less relevance
So no, you cannot ignore them; the question that you have to consider is wh= ether such modes are true vibrations and if not whether a different treatme= nt is required.

=C2=A0 =C2=A0Emeritus Professor John M. Simmie
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0School of Chemistry=C2=A0 =C2=A0Rm 243 National University of Ireland, Galway
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Ireland H91 TK33 +353-86-805-9948 ::: +353-91-592462
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0000-0003-0714-7956



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--0000000000003997e205e38797c9-- From owner-chemistry@ccl.net Mon Jul 11 12:13:00 2022 From: "=?UTF-8?Q?Jo=C3=A3o_Paulo_Ara=C3=BAjo?= joaojpkl56++gmail.com" To: CCL Subject: CCL: Gaussian 09 limit on SCF for MM Message-Id: <-54766-220711101241-22683-U/femb86WBSaHhkuBDcVyQ[a]server.ccl.net> X-Original-From: =?UTF-8?Q?Jo=C3=A3o_Paulo_Ara=C3=BAjo?= Content-Type: multipart/alternative; boundary="000000000000c8377905e3882442" Date: Mon, 11 Jul 2022 11:12:24 -0300 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Jo=C3=A3o_Paulo_Ara=C3=BAjo?= [joaojpkl56**gmail.com] --000000000000c8377905e3882442 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable IOp(1/152) L103: Control of MaxStp (allocated max number of steps in L103). 0 Default: compute based on number of variables, NStep, etc. N>0 Make MaxStp at least N. N<0 Make MaxStp at least -N. Em seg., 11 de jul. de 2022 =C3=A0s 10:02, Massimo Ottonelli Massimo.Ottone= lli|a| unige.it escreveu: > > Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli*|*unige.it] > Dear all, > performing an scf MM (Uff) calculations on a very large system with > G09 I get an error since the limit of > scf steps is passed. > I remember that the MaxStp limit (default ) can be overcomed with > the IOP command but I don't remember the > correct sintax. Could someone help me in recover it? > > Thanks in advance > > -- > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D > Dr. Massimo Ottonelli, PhD in Chimica Teorica > Address: Universita' degli studi di Genova > via Dodecaneso, 31 I-16146 Genova > Dipartimento di Chimica e Chimica Industriale > Laboratorio di Chimica Teorica e Quantistica > E-mail:massimo.ottonelli * unige.it > Tel: +39-010-3536105 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000c8377905e3882442 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

IOp(1/1= 52)

L103: Control of Ma= xStp (allocated max number of steps in L103).

0 Default: compute based on number of variables, NStep, etc.
N>0 Make MaxStp at least N.
N<0 Make MaxStp at least -N.

Em seg., 11 de jul. = de 2022 =C3=A0s 10:02, Massimo Ottonelli Massimo.Ottonelli|a|unige.it <o= wner-chemistry+*+ccl.net> escreveu:

Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli*|*unige.it]
=C2=A0 Dear all,
=C2=A0 performing an scf MM (Uff) calculations on a very large system with= =C2=A0
G09 I get an error since the limit of
=C2=A0 scf steps is passed.
=C2=A0 I remember that the MaxStp limit (default ) can be overcomed with=C2= =A0
the IOP command but I don't remember the
=C2=A0 correct sintax. Could someone help me in recover it?

=C2=A0 =C2=A0 Thanks in advance

--
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D
=C2=A0 Dr. Massimo Ottonelli, PhD in Chimica Teorica
=C2=A0 Address: Universita' degli studi di Genova
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0via Do= decaneso, 31 I-16146 Genova
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Dipart= imento di Chimica e Chimica Industriale
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Labora= torio di Chimica Teorica e Quantistica
=C2=A0 E-mail:massimo.ottonelli * unige.it
=C2=A0 Tel: +39-010-3536105
=C2=A0 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D



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--000000000000c8377905e3882442-- From owner-chemistry@ccl.net Mon Jul 11 12:48:01 2022 From: "Grigoriy Zhurko reg_zhurko-#-chemcraftprog.com" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54767-220711114837-3086-B+a1ApIZepXC9mj6XxYHLw**server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Mon, 11 Jul 2022 18:47:43 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko**chemcraftprog.com] > I am not sure what you mean by „quackery“? Any optimiser brings the gradient to zero to find a stationary point. This stationary point can be a minimum, maximum or a n'th order saddle point. What kind of point was found is determined by analyzing the eigenvalue structure of the Hessian. It is not a bug or misbehaviour of the optimiser to land on a saddle point, especially, when you have loosely bound molecular complexes as is the case for explicit solvation. It is absolutely proper procedure to then search for a nearby minimum that eliminates the negative frequencies. > However, it is not the point to repeat the optimisation from "some“ other starting point and hope that it eliminates the negative frequencies. Instead, what needs to be done is to displace the system along the normal mode with the (or one of the) negative frequency(ies) and then reoptimize. I tried this and it didn't help. My computation indeed finds a local minimun, not a saddle point. It is very strange for me to hear, that a saddle point can be found by the optimizer when the molecule has C1 symmetry. If that is possible, I suppose that the optimization convergence graph (energy vs optimization step) can show that. In my case, the optimization convergence graph shows that the energy is lowered during the optimization. Again, my main question is not how to get rid of the imaginary frequencies, but how to explain in the paper, why the computed energies are correct despite of these frequencies. Grigoriy. From owner-chemistry@ccl.net Mon Jul 11 13:23:00 2022 From: "Grigoriy Zhurko reg_zhurko ~ chemcraftprog.com" To: CCL Subject: CCL: [CCL] CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54768-220711114840-3128-/SmZfap5VQYL3zgOc6XX4A**server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Mon, 11 Jul 2022 18:48:23 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko++chemcraftprog.com] > There are several discussions on the ORCA users forum ( > https://orcaforum.kofo.mpg.de/) > regarding imaginary modes. > I think the topic "Imaginary frequencies after optimization Pd complex" > should be helpful. I was unable to find this topic there, can you provide me an URL? Grigoriy. From owner-chemistry@ccl.net Mon Jul 11 13:58:00 2022 From: "=?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= mariusz.radon-$-uj.edu.pl" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54769-220711121600-14664-qaeKozl9AY4FkotT/B5GBQ_._server.ccl.net> X-Original-From: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= Content-ID: <74F371CE5C7851428CFDB1362553407A_._eurprd04.prod.outlook.com> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Mon, 11 Jul 2022 16:15:51 +0000 MIME-Version: 1.0 Sent to CCL by: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= [mariusz.radon~!~uj.edu.pl] > On 11 Jul 2022, at 08:33, Grigoriy Zhurko reg_zhurko(_)chemcraftprog.com wrote: > (…) > So, again the main question is not how to get rid > of the imaginary frequencies, but to explain in the paper, why they are > produced and why I can't compute the entropy with my jobs. > If I am not mistaken, the vibrational entropy is computed as a sum of > contributions by each vibrational mode. So, one more question is, is the > following approach correct - omit the small modes when computing the entropy? > > Grigoriy, > https://chemcraftprog.com > Dear Grigoriy: The quasi-harmonic approximation (for entropy) is probably what you are looking for: 10.1021/jp205508z 10.1002/chem.201200497 10.12688/f1000research.22758.1 Take care, Mariusz -- Mariusz Radon, Ph.D., D.Sc. Associate 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 From owner-chemistry@ccl.net Mon Jul 11 14:33:01 2022 From: "Simmie, John john.simmie*nuigalway.ie" To: CCL Subject: CCL: CCL CCL: Negative frequencies with C1 symmetry (Orca) & Entropy Message-Id: <-54770-220711140846-2194-BVIr31LrIFuHPUouPxtLow[#]server.ccl.net> X-Original-From: "Simmie, John" Content-Language: en-US Content-Type: multipart/related; boundary="_004_AS8PR01MB78633E474D3F4D331B6E4FF794879AS8PR01MB7863eurp_"; type="multipart/alternative" Date: Mon, 11 Jul 2022 18:08:37 +0000 MIME-Version: 1.0 Sent to CCL by: "Simmie, John" [john.simmie*|*nuigalway.ie] --_004_AS8PR01MB78633E474D3F4D331B6E4FF794879AS8PR01MB7863eurp_ Content-Type: multipart/alternative; boundary="_000_AS8PR01MB78633E474D3F4D331B6E4FF794879AS8PR01MB7863eurp_" --_000_AS8PR01MB78633E474D3F4D331B6E4FF794879AS8PR01MB7863eurp_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 QW55IHBoeXNpY2FsIGNoZW1pc3RyeSB0ZXh0Ym9vayBtYXkgc3VwcGx5IHlvdSB3aXRoIHRoZSBm b3JtdWxhDQpbY2lkOmltYWdlMDAxLnBuZ0AwMUQ4OTU1OS45RjE0QUQzMF0NCkEgYnJpZWYgZXhw bG9yYXRpb24gd2lsbCBzaG93IHlvdSB0aGUgc3Ryb25nIGNvbnRyaWJ1dGlvbiB0byB0aGUgdmli cmF0aW9uYWwgZW50cm9weSBvZiB0aGUgdmlicmF0aW9uYWwgbW9kZSDigKYNCg0KRnJvbTogb3du ZXItY2hlbWlzdHJ5K2pvaG4uc2ltbWllPT1udWlnYWx3YXkuaWVAY2NsLm5ldCA8b3duZXItY2hl bWlzdHJ5K2pvaG4uc2ltbWllPT1udWlnYWx3YXkuaWVAY2NsLm5ldD4gT24gQmVoYWxmIE9mIFBl dGVyIEphcm93c2tpIHBldGVyamFyb3dza2ktLi1nbWFpbC5jb20NClNlbnQ6IE1vbmRheSAxMSBK dWx5IDIwMjIgMTQ6MzMNClRvOiBTaW1taWUsIEpvaG4gPGpvaG4uc2ltbWllQG51aWdhbHdheS5p ZT4NClN1YmplY3Q6IENDTDogQ0NMIENDTDogTmVnYXRpdmUgZnJlcXVlbmNpZXMgd2l0aCBDMSBz eW1tZXRyeSAoT3JjYSkgJiBFbnRyb3B5DQoNCkVYVEVSTkFMIEVNQUlMOiBUaGlzIGVtYWlsIG9y 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--_004_AS8PR01MB78633E474D3F4D331B6E4FF794879AS8PR01MB7863eurp_-- From owner-chemistry@ccl.net Mon Jul 11 15:08:00 2022 From: "Fco. Javier Modrego modrego|a|unizar.es" To: CCL Subject: CCL: Gaussian 09 limit on SCF for MM Message-Id: <-54771-220711144016-32164-zBhAidTZdxbmYYk1gRm6GA[A]server.ccl.net> X-Original-From: "Fco. Javier Modrego" Content-Type: multipart/alternative; boundary="Apple-Mail=_90CB4022-DF33-46EF-A5B4-E17C9E068FC0" Date: Mon, 11 Jul 2022 20:40:07 +0200 Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.21\)) Sent to CCL by: "Fco. Javier Modrego" [modrego!=!unizar.es] --Apple-Mail=_90CB4022-DF33-46EF-A5B4-E17C9E068FC0 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Setting SCF(MaxCycle=3DN) is not enough instead of tweeking iOPs? > El 11 jul 2022, a las 16:12, Jo=C3=A3o Paulo Ara=C3=BAjo = joaojpkl56++gmail.com escribi=C3=B3: >=20 > IOp(1/152) >=20 > L103: Control of MaxStp (allocated max number of steps in L103). >=20 > 0 Default: compute based on number of variables, NStep, etc. > N>0 Make MaxStp at least N. > N<0 Make MaxStp at least -N. >=20 > Em seg., 11 de jul. de 2022 =C3=A0s 10:02, Massimo Ottonelli = Massimo.Ottonelli|a|unige.it > escreveu: >=20 > Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli*|*unige.it = ] > Dear all, > performing an scf MM (Uff) calculations on a very large system with =20= > G09 I get an error since the limit of > scf steps is passed. > I remember that the MaxStp limit (default ) can be overcomed with =20= > the IOP command but I don't remember the > correct sintax. Could someone help me in recover it? >=20 > Thanks in advance >=20 > --=20 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D > Dr. Massimo Ottonelli, PhD in Chimica Teorica > Address: Universita' degli studi di Genova > via Dodecaneso, 31 I-16146 Genova > Dipartimento di Chimica e Chimica Industriale > Laboratorio di Chimica Teorica e Quantistica > E-mail:massimo.ottonelli * unige.it > Tel: +39-010-3536105 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=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. F.J. Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50009 ZARAGOZA SPAIN Tel <34>-976-762288 Fax <34>-976-761187 E-mail: modrego++unizar.es --Apple-Mail=_90CB4022-DF33-46EF-A5B4-E17C9E068FC0 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Setting SCF(MaxCycle=3DN) is not enough instead of tweeking = iOPs?



El 11 jul 2022, a las 16:12, Jo=C3=A3o Paulo Ara=C3=BAjo = joaojpkl56++gmail.com <owner-chemistry++ccl.net> escribi=C3=B3:

IOp(1/152)

L103: Control of MaxStp (allocated max number = of steps in L103).

0 Default: compute based on number of variables, NStep, = etc.
N>0 Make MaxStp at least N.
N<0 Make MaxStp at least = -N.

Em seg., 11 = de jul. de 2022 =C3=A0s 10:02, Massimo Ottonelli Massimo.Ottonelli|a|unige.it <owner-chemistry() = ccl.net> escreveu:

Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli*|*unige.it]
  Dear all,
  performing an scf MM (Uff) calculations on a very large system = with 
G09 I get an error since the limit of
  scf steps is passed.
  I remember that the MaxStp limit (default ) can be overcomed = with 
the IOP command but I don't remember the
  correct sintax. Could someone help me in recover it?
=
    Thanks in advance

--
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D
  Dr. Massimo Ottonelli, PhD in Chimica Teorica
  Address: Universita' degli studi di Genova
                   via = Dodecaneso, 31 I-16146 Genova
                  =  Dipartimento di Chimica e Chimica Industriale
                  =  Laboratorio di Chimica Teorica e Quantistica
  E-mail:massimo.ottonelli * unige.it
  Tel: +39-010-3536105
  =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D



-=3D This is automatically added to each message by the mailing script = =3D-



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Prof. Dr. F.J. = Modrego
Department of = Inorganic Chemistry
Facultad de Ciencias
University of Zaragoza
50009 = ZARAGOZA
SPAIN
Tel = <34>-976-762288
Fax = <34>-976-761187
E-mail: =  modrego++unizar.es

= --Apple-Mail=_90CB4022-DF33-46EF-A5B4-E17C9E068FC0-- From owner-chemistry@ccl.net Mon Jul 11 15:43:01 2022 From: "Henrique C. S. Junior henriquecsj[]gmail.com" To: CCL Subject: CCL: [CCL] CCL CCL: Negative frequencies with C1 symmetry (Orca) Message-Id: <-54772-220711151408-32728-TETc0Zhl+ZDJeYPTyxbngw|*|server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Type: multipart/alternative; boundary="000000000000c2088b05e38c5a94" Date: Mon, 11 Jul 2022 16:12:01 -0300 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj::gmail.com] --000000000000c2088b05e38c5a94 Content-Type: text/plain; charset="UTF-8" Here is the link, Grigoriy: https://orcaforum.kofo.mpg.de/viewtopic.php?f=11&t=6361&start=10 On Mon, Jul 11, 2022 at 4:09 PM Grigoriy Zhurko reg_zhurko ~ chemcraftprog.com wrote: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko++chemcraftprog.com] > > > There are several discussions on the ORCA users forum ( > > https://orcaforum.kofo.mpg.de/) > > regarding imaginary modes. > > > I think the topic "Imaginary frequencies after optimization Pd complex" > > should be helpful. > > I was unable to find this topic there, can you provide me an URL? > Grigoriy.> > > -- *Henrique C. S. Junior* --000000000000c2088b05e38c5a94 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
On Mon, Jul 11, 2022 at 4:09 PM Grigoriy Zhurko r= eg_zhurko ~ chemcraftprog.com <= owner-chemistry!^!ccl.net> = wrote:

Sent to CCL by: Grigoriy Zhurko [reg_zhurko++chemcraftprog.com]

> There are several discussions on the ORCA users forum (
> https://orcaforum.kofo.mpg.de/)
>=C2=A0 regarding imaginary modes.

>=C2=A0 I think the topic "Imaginary frequencies after optimization= Pd complex"
> should be helpful.

=C2=A0 I was unable to find this topic there, can you provide me an URL? =C2=A0 Grigoriy.



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= Henrique C. S. Junior

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