From owner-chemistry@ccl.net Fri Jul 12 11:09:01 2024 From: "Lars Goerigk lars.goerigk+*+unimelb.edu.au" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55193-240711205759-26463-1Z06eoG2OdKVMi0y7p6Arw-$-server.ccl.net> X-Original-From: Lars Goerigk Content-Language: en-AU Content-Type: multipart/alternative; boundary="_000_SYBPR01MB4412FA4EE4EED0D5842860BEB6A62SYBPR01MB4412ausp_" Date: Fri, 12 Jul 2024 00:57:30 +0000 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk::unimelb.edu.au] --_000_SYBPR01MB4412FA4EE4EED0D5842860BEB6A62SYBPR01MB4412ausp_ Content-Type: text/plain; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable Hi all, I=92m joining this discussion a bit late, but to add to what Stefan wrote r= egarding the most popular functionals being also those that perform well in= benchmark and other rigorous studies: This is already 5 years old but as part of an account on DFT for non-expert= users and students we analysed the DFT poll results available at that time= and compared them with recommendations based on databases such as GMTKN55.= One clearly sees a discrepancy there and I agree that it would be interest= ing to understand why there=92s such a seemingly long time between new meth= ods being made available and the user community picking them up. Another gr= eat example is the dispersion problem and how long it took to convince peop= le that you also need to factor in dispersion in thermochemistry, kinetics = and geometry optimisations to name a few examples. In fact, sometimes you g= et the impression some still haven=92t received that message. Anyway, coming back to my main point, if anyone is interested in the DFT-po= ll related part, the paper is freely accessible here: https://doi.org/10.10= 71/CH19023 Cheers, Lars Associate Professor Lars Goerigk (he/him) Melbourne Centre for Theoretical & Computational Chemistry School of Chemistry | The University of Melbourne Victoria 3010 | Australia Phone: +61 3 834 46784 Website: http://goerigk.chemistry.unimelb.edu.au Follow me on X: https://twitter.com/lgoer_compchem > From: owner-chemistry+lars.goerigk=3D=3Dunimelb.edu.au##ccl.net on behalf of Stefan Grimme g= rimme-*-thch.uni-bonn.de Date: Sunday, 9 June 2024 at 6:49 pm To: Lars Goerigk Subject: CCL: DFT Popularity Poll 2024 Sent to CCL by: "Stefan Grimme" [grimme:-:thch.uni-bonn.de] > I encourage the CCL community to resist the siren song of this poll. The = entire point of science is that we have to give evidence to support a clai= m. A popularity poll yields no legitimate scientific information. If a pape= r came to me and justified its choice in KS-DFT functional based on popular= ity, I would reject it and tell the authors to read a review paper. I agree in part, but I think that this viewpoint is too extreme. Science is= made by humans and not (yet) by machines and is therefore dependent on our experiences, goals, etc., i.e., on non-scientifi= cally justifiable influences. The author of a benchmark paper on the performance of density functionals is also subject t= o these influences and therefore a review paper is also biased like a poularity poll (of course less in the best case). One can see this survey as a valid question in the social sciences. Are the= most popular density functionals also those that perform well in benchmarks? The answer tells us also something about o= ur scientific and publication system. The question of whether there is a "wisdom of the crowd" is certainly relevant = and, in my opinion, important for the progress of science. For example why does it usually take a long time for new theori= es or methods to establish themselves on the "market"? But in any case, hard, reproducible scientific facts should be the first ch= oice for making decisions about choosing a density functional or any other theoretical approximation, I agree with that without a doubt a= nd we have given criteria, examples and decision trees for this problem in DFT in our Angew. paper recently (DOI: 10.1002/anie.202205735). Best Stefan -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistry/announcements/conferenceshttp://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions --_000_SYBPR01MB4412FA4EE4EED0D5842860BEB6A62SYBPR01MB4412ausp_ Content-Type: text/html; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable

Hi all,

&nbs= p;

I=92m joi= ning this discussion a bit late, but to add to what Stefan wrote regarding = the most popular functionals being also those that perform well in benchmar= k and other rigorous studies:

This is a= lready 5 years old but as part of an account on DFT for non-expert users an= d students we analysed the DFT poll results available at that time and comp= ared them with recommendations based on databases such as GMTKN55. One clearly sees a discrepancy there and I a= gree that it would be interesting to understand why there=92s such a seemin= gly long time between new methods being made available and the user communi= ty picking them up. Another great example is the dispersion problem and how long it took to convince people = that you also need to factor in dispersion in thermochemistry, kinetics and= geometry optimisations to name a few examples. In fact, sometimes you get = the impression some still haven=92t received that message.

&nbs= p;

Anyway, c= oming back to my main point, if anyone is interested in the DFT-poll relate= d part, the paper is freely accessible here: https://doi.org/10.1071/CH19023

&nbs= p;

Cheers,

Lars

&nbs= p;

Associate Professor Lars Goerigk (he/him)=

Melbourne Centre for Theoretical & Computational Che= mistry

School of Chemistry | The University of Melbourne

Victoria 3010 | Australia

Phone: +61 3 834 46784<= /p>

Website: http://goerigk.chemistry.unimelb.edu.au

Follow me on X: https://t= witter.com/lgoer_compchem

 <= /span>

&nbs= p;

From: owner-chemistry+lars.goerigk=3D=3Dunimelb.edu.au##ccl.net <owner-chemist= ry+lars.goerigk=3D=3Dunimelb.edu.au##ccl.net> on behalf of Stefan Grimme = grimme-*-thch.uni-bonn.de <owner-chemistry##ccl.net>
Date: Sunday, 9 June 2024 at 6:49 pm
To: Lars Goerigk <lars.goerigk##unimelb.edu.au>
Subject: CCL: DFT Popularity Poll 2024


Sent to CCL by: "Stefan  Grimme" [grimme:-:thch.uni-bonn.de]=
> I encourage the CCL community to resist the siren song of this poll. T= he  entire point of science is that we have to give evidence to suppor= t a claim. A popularity poll yields no legitimate scientific information. I= f a paper came to me and justified its choice in KS-DFT functional based on popularity, I would reject it and tell the a= uthors to read a review paper.

I agree in part, but I think that this viewpoint is too extreme. Science is= made by humans and not (yet) by machines and is 
therefore dependent on our experiences, goals, etc., i.e., on non-scientifi= cally justifiable influences. The author of a
benchmark paper on the performance of density functionals is also subject t= o these influences and therefore a review paper
is also biased like a poularity poll (of course less in the best case).
One can see this survey as a valid question in the social sciences. Are the= most popular density functionals also those
that perform well in benchmarks? The answer tells us also something about o= ur scientific and publication system. The
question of whether there is a "wisdom of the crowd" is certainly= relevant and, in my opinion, important for the progress
of science. For example why does it usually take a long time for new theori= es or methods to establish themselves on the "market"?

But in any case, hard, reproducible scientific facts should be the first ch= oice for making decisions about choosing a density functional
or any other theoretical approximation, I agree with that without a doubt a= nd we have given criteria, examples and decision trees for this
problem in DFT in our Angew. paper recently (DOI: 10.1002/anie.202205735).<= br>
Best
Stefan



-=3D This is automatically added to each message by the mailing script =3D-=       https://url.au.m.mimecastprotect.com/s/ix7pCgZolKFlOD5lpfNFF-6?domain=3Dccl= .net
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--_000_SYBPR01MB4412FA4EE4EED0D5842860BEB6A62SYBPR01MB4412ausp_-- From owner-chemistry@ccl.net Fri Jul 12 18:22:00 2024 From: "Robert Topper rqtopper-#-gmail.com" To: CCL Subject: CCL: DFT Popularity Poll 2024 Message-Id: <-55194-240712172246-25910-cuLziHBTd+H6jCbjL1fAKQ**server.ccl.net> X-Original-From: Robert Topper Content-Type: multipart/alternative; boundary="0000000000004e4190061d137ae5" Date: Fri, 12 Jul 2024 17:22:22 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Topper [rqtopper---gmail.com] --0000000000004e4190061d137ae5 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable I just filled out the form. I was sort of surprised because I felt that it focused on certain methods and excluded a number of others. Specifically, I don't understand why MN15 wasn't included, and the same for B3LYP-D3 (as opposed to B3LYP-D, which is there). I'm sure there are others missing that I didn't notice. In the future, I suggest that it would be good for the poll to give users the ability to add their own choices to the poll quickly and easily. All best wishes, Robert Q. Topper http://engfac.cooper.edu/topper On Fri, Jul 12, 2024 at 12:57=E2=80=AFPM Lars Goerigk lars.goerigk+*+unimel= b.edu.au wrote: > Hi all, > > > > I=E2=80=99m joining this discussion a bit late, but to add to what Stefan= wrote > regarding the most popular functionals being also those that perform well > in benchmark and other rigorous studies: > > This is already 5 years old but as part of an account on DFT for > non-expert users and students we analysed the DFT poll results available = at > that time and compared them with recommendations based on databases such = as > GMTKN55. One clearly sees a discrepancy there and I agree that it would b= e > interesting to understand why there=E2=80=99s such a seemingly long time = between > new methods being made available and the user community picking them up. > Another great example is the dispersion problem and how long it took to > convince people that you also need to factor in dispersion in > thermochemistry, kinetics and geometry optimisations to name a few > examples. In fact, sometimes you get the impression some still haven=E2= =80=99t > received that message. > > > > Anyway, coming back to my main point, if anyone is interested in the > DFT-poll related part, the paper is freely accessible here: > https://doi.org/10.1071/CH19023 > > > > Cheers, > > Lars > > > > *Associate Professor Lars Goerigk *(he/him) > > Melbourne Centre for Theoretical & Computational Chemistry > > School of Chemistry | The University of Melbourne > > Victoria 3010 | Australia > > *Phone:* +61 3 834 46784 <+61383446784> > > *Website: *http://goerigk.chemistry.unimelb.edu.au > > *Follow me on X: *https://twitter.com/lgoer_compchem > > > > > > *From: *owner-chemistry+lars.goerigk=3D=3Dunimelb.edu.au~~ccl.net > on behalf of > Stefan Grimme grimme-*-thch.uni-bonn.de > *Date: *Sunday, 9 June 2024 at 6:49 pm > *To: *Lars Goerigk > *Subject: *CCL: DFT Popularity Poll 2024 > > > Sent to CCL by: "Stefan Grimme" [grimme:-:thch.uni-bonn.de] > > I encourage the CCL community to resist the siren song of this poll. > The entire point of science is that we have to give evidence to support = a > claim. A popularity poll yields no legitimate scientific information. If = a > paper came to me and justified its choice in KS-DFT functional based on > popularity, I would reject it and tell the authors to read a review paper= . > > I agree in part, but I think that this viewpoint is too extreme. Science > is made by humans and not (yet) by machines and is > therefore dependent on our experiences, goals, etc., i.e., on > non-scientifically justifiable influences. The author of a > benchmark paper on the performance of density functionals is also subject > to these influences and therefore a review paper > is also biased like a poularity poll (of course less in the best case). > One can see this survey as a valid question in the social sciences. Are > the most popular density functionals also those > that perform well in benchmarks? The answer tells us also something about > our scientific and publication system. The > question of whether there is a "wisdom of the crowd" is certainly relevan= t > and, in my opinion, important for the progress > of science. For example why does it usually take a long time for new > theories or methods to establish themselves on the "market"? > > But in any case, hard, reproducible scientific facts should be the first > choice for making decisions about choosing a density functional > or any other theoretical approximation, I agree with that without a doubt > and we have given criteria, examples and decision trees for this > problem in DFT in our Angew. paper recently (DOI: 10.1002/anie.202205735)= . > > Best > Stefan > > > > -=3D This is automatically added to each message by the mailing script = =3D- > > https://url.au.m.mimecastprotect.com/s/ix7pCgZolKFlOD5lpfNFF-6?domain=3Dc= cl.net > > > https://url.au.m.mimecastprotect.com/s/ix7pCgZolKFlOD5lpfNFF-6?domain=3Dc= cl.net > > > https://url.au.m.mimecastprotect.com/s/TWI_CjZroMFjKV1jPsRqLS1?domain=3Dc= cl.net > > > Before posting, check wait time at: > https://url.au.m.mimecastprotect.com/s/8M9wCk8vpKsn8P3n1IQJ8LX?domain=3Dc= cl.net > > > Job: > https://url.au.m.mimecastprotect.com/s/mUcbClxwqLco0jqopHqMXAH?domain=3Dc= cl.net > > Conferences: > https://url.au.m.mimecastprotect.com/s/uiX7CmOxr6s5B9L5DHQCsT9?domain=3Ds= erver.ccl.net > > > Search Messages: > https://url.au.m.mimecastprotect.com/s/VpT0CnxyvXcGAkpGjtEZ8AB?domain=3Dc= cl.net > > > https://url.au.m.mimecastprotect.com/s/wWR4CoVzwKhXjQpXZIW36cV?domain=3Dc= cl.net > > > RTFI: > https://url.au.m.mimecastprotect.com/s/-yZuCp8AxKsz17EzKTk_dz0?domain=3Dc= cl.net > > > --0000000000004e4190061d137ae5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I just filled out the form. I was sort of surprised becaus= e I felt that it focused on certain methods and excluded=C2=A0a number of o= thers. Specifically, I don't understand why MN15 wasn't included, a= nd the same for B3LYP-D3 (as opposed to B3LYP-D, which is there). I'm s= ure there are others missing that I didn't notice.=C2=A0

=
In the future,=C2=A0I=C2=A0suggest that it would be good for the poll = to give users the ability to add their own choices to the poll quickly and = easily.

All best wishes,


On Fri, Jul 12, 2024 at 12:57=E2=80=AFPM Lars Goerigk lars.goerigk+*= +unimelb.edu.au <owner-chemistry^ccl.net> wrote:
<= blockquote class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-l= eft:1px solid rgb(204,204,204);padding-left:1ex">

Hi all,

=C2=A0

I=E2=80=99m joining this discussion a bit late= , but to add to what Stefan wrote regarding the most popular functionals be= ing also those that perform well in benchmark and other rigorous studies:

This is already 5 years old but as part of an = account on DFT for non-expert users and students we analysed the DFT poll r= esults available at that time and compared them with recommendations based on databases such as GMTKN55. One clearly sees a discrepancy there and I a= gree that it would be interesting to understand why there=E2=80=99s such a = seemingly long time between new methods being made available and the user c= ommunity picking them up. Another great example is the dispersion problem and how long it took to convince people = that you also need to factor in dispersion in thermochemistry, kinetics and= geometry optimisations to name a few examples. In fact, sometimes you get = the impression some still haven=E2=80=99t received that message.

=C2=A0

Anyway, coming back to my main point, if anyon= e is interested in the DFT-poll related part, the paper is freely accessibl= e here: https://doi.org/10.1071/CH19023=

=C2=A0

Cheers,

Lars

=C2=A0

Associate Professor Lars Goerigk=C2=A0(he/him)

Melbourne Centre for Theoretical & Computational Chemistry=

School of Chemistry | The University=C2=A0of Melbourne<= /span>

Victoria 3010 | Australia

Phone:=C2=A0+61 3 834 46784

Website:=C2=A0http://goerigk.chemistry.unimelb.edu.au<= /a>

Follow me on X:=C2=A0https://= twitter.com/lgoer_compchem

=C2=A0

=C2=A0

From: owner-chemistry+lars.goerigk=3D=3Dunimelb.edu.au~~ccl.net <owner-chemistry+lars.goerigk=3D=3Dunimelb.edu.au~~ccl.net> on behalf of Stefan Grimme grimme-*-thch.uni-bonn.de <= owner-chemistry~~ccl.net&g= t;
Date: Sunday, 9 June 2024 at 6:49 pm
To: Lars Goerigk <lars.goerigk~~unimelb.edu.au>
Subject: CCL: DFT Popularity Poll 2024


Sent to CCL by: "Stefan=C2=A0 Grimme" [grimme:-:thch.uni-bonn.de]
> I encourage the CCL community to resist the siren song of this poll. T= he=C2=A0 entire point of science is that we have to give evidence to suppor= t a claim. A popularity poll yields no legitimate scientific information. I= f a paper came to me and justified its choice in KS-DFT functional based on popularity, I would reject it and tell the a= uthors to read a review paper.

I agree in part, but I think that this viewpoint is too extreme. Science is= made by humans and not (yet) by machines and is=C2=A0
therefore dependent on our experiences, goals, etc., i.e., on non-scientifi= cally justifiable influences. The author of a
benchmark paper on the performance of density functionals is also subject t= o these influences and therefore a review paper
is also biased like a poularity poll (of course less in the best case).
One can see this survey as a valid question in the social sciences. Are the= most popular density functionals also those
that perform well in benchmarks? The answer tells us also something about o= ur scientific and publication system. The
question of whether there is a "wisdom of the crowd" is certainly= relevant and, in my opinion, important for the progress
of science. For example why does it usually take a long time for new theori= es or methods to establish themselves on the "market"?

But in any case, hard, reproducible scientific facts should be the first ch= oice for making decisions about choosing a density functional
or any other theoretical approximation, I agree with that without a doubt a= nd we have given criteria, examples and decision trees for this
problem in DFT in our Angew. paper recently (DOI: 10.1002/anie.202205735).<= br>
Best
Stefan



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