From owner-chemistry@ccl.net Tue Jun 3 00:53:00 2014 From: "qiancheng shen qianchengshen*o*gmail.com" To: CCL Subject: CCL:G: Gaussian 09 "Open-new-file" Error Message-Id: <-50148-140603004629-18349-QxTy9zUxWtebc9MxKc3/wA|*|server.ccl.net> X-Original-From: qiancheng shen Content-Type: multipart/alternative; boundary=f46d04426c2c8334e104fae73173 Date: Tue, 3 Jun 2014 12:46:01 +0800 MIME-Version: 1.0 Sent to CCL by: qiancheng shen [qianchengshen[A]gmail.com] --f46d04426c2c8334e104fae73173 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Kritikou, My chk file setting is "%chk=3Dgaussian_check_file.chk ". It should be ended with ".chp" ??? The last lines of my gaussian log file=EF=BC=9A " ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Jun-2014 ****************************************** %NProcShared=3D4 Will use up to 4 processors via shared memory. %LindaWorker=3Decho, %mem=3D4096MB %chk=3Dgaussian_check_file.chk fname=3D/home-gg/Soft/Gaussian.D01.Linda/g09/scratch/Gau-18216.rwf fd =3D -= 1 open-new-file" And my fchk file only shows "No title available". Thank you very much. Shen 2014-06-02 23:43 GMT+08:00 Stella Kritikou skritikou1(-)sheffield.ac.uk < owner-chemistry**ccl.net>: > > Sent to CCL by: Stella Kritikou [skritikou1_._sheffield.ac.uk] > > On 6/2/14, 2:55 PM, tuxiong qianchengshen^gmail.com wrote: > >> Sent to CCL by: tuxiong [qianchengshen:gmail.com] >> Dear CCLers, >> I run same Gaussian gif file and same LSF submission script on >> the same node of the computer clusters, but some (about 30%) of my jobs >> terminated with "open-new-file" in the bottom line of the log file , and >> the others finished. Dose anyone know why or could provide any hints? >> Thank you very much. >> >> Shen >> >> From my iphone> >>> >> >> Make sure that the line pointing at your checkpoint file actually ends > in .chp and not .com! I've encountered this error in many cases when I > forgot to change the extension! > > > -- > Stella Kritikou > PhD student in Theoretical Chemistry > Deparment of Chemistry, Room G5 > University of Sheffield > S3 7HF, UK > > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/ > chemistry/announcements/conferences/> > > --f46d04426c2c8334e104fae73173 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear Kritikou,
=

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 My=C2=A0 chk file setting is "%chk=3Dgaussian_check_file.chk ". It should= be ended with ".chp" ???

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 The last lines of my gaussian log file=EF=BC=9A
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 "
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 **********= ********************************
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 Gaussian 09:=C2=A0 ES64L-G09RevD.01 24-Apr-2013
=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3-Jun-2014
=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 ******************************************
= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 %N= ProcShared=3D4
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 Will use up to=C2=A0=C2=A0=C2=A0 4 processors via shared me= mory.
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 %L= indaWorker=3Decho,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0 %mem= =3D4096MB
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0 %chk=3Dgaussian_check_file.chk
=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 fname=3D/home-gg/Soft/Gaussia= n.D01.Linda/g09/scratch/Gau-18216.rwf fd =3D -1

=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 open-new-file"<= /span>

<= font color=3D"#888888">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0 And my fchk file only shows=C2=A0 "No title available".

=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Thank you very mu= ch.

<= span style=3D"color:rgb(0,0,0)">Shen

=C2=A0
<= br>=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0

2014-06-02 23:43 GMT+08:00 Stella Kritikou skritikou1(-)sheffield.ac.uk <owner-chemistry**ccl.net>= :

Sent to CCL by: Stella Kritikou [skritikou1_._sheffield.ac.uk]

On 6/2/14, 2:55 PM, tuxiong qianchengshen^gmail.com wrote:

Sent to CCL by: tuxiong [qianchengshen:gmail.com]
Dear CCLers,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0I run same Gaussian gif file and same LSF= submission script on the same node of the computer clusters, but some (abo= ut 30%) of my jobs terminated with "open-new-file" in the bottom = line of the log file , and the others finished. Dose anyone know why or cou= ld provide any hints?
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Thank you very much.

Shen

=C2=A0From my iphone>

Make sure that the line pointing at your checkpoint file actually ends in .= chp and not .com! I've encountered this error in many cases when I forg= ot to change the extension!<= br>

--
Stella Kritikou
PhD student in Theoretical Chemistry
Deparment of Chemistry, Room G5
University of Sheffield
S3 7HF, UK

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY**ccl.net or use:
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E-mail to administrators: CHEMISTRY-REQUEST**ccl.net or use
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http://www.ccl.net/chemistry/= sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/=

--f46d04426c2c8334e104fae73173-- From owner-chemistry@ccl.net Tue Jun 3 03:34:00 2014 From: "Jean-Pierre DJUKIC djukic^^^unistra.fr" To: CCL Subject: CCL: DFT14poll Message-Id: <-50149-140603033152-21249-Hn8UzV3N3uiBa2JvLbsOYA#server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 03 Jun 2014 09:31:44 +0200 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic..unistra.fr] This is an interesting poll. Quite informative of how "usage" is evolving in a context of intense development of methods and views. Popularity does not mean anything else but a measure of usage/or willingness to use based on a declaration (the answer to the poll may be different from the (f)actual practice) and an indirect gauge of the state of awareness of a community. Studying this factor is of some epistemologic meaning to those who will study in say 20 yrs the process of integration of QC in the treatment of "real (lab) life" problems ! As far as I understand the poll is not compared to the actual statistical occurence of methods in the literature/year ? Do we know how these two "measures" overlap ? JPD Le 02/06/2014 21:03, Marcel Swart marcel.swart a icrea.cat a écrit : > In summary, we are simply monitoring what happens in the field of DFT > and comment on how the choice > of the community differs from (or agrees with) reliable reference data. > In that way, we do exactly what should be done, > namely "drive science through evidence and logic" or may be even "drive > science back to evidence and logic” > (because, against all basic principles of science, the community often > just follows blindly a fashion). > > Marcel Swart > Matthias Bickelhaupt > Miquel Duran > -- JPD From owner-chemistry@ccl.net Tue Jun 3 04:09:00 2014 From: "Mark Blitz M.Blitz[#]leeds.ac.uk" To: CCL Subject: CCL: Critical energy using RRKM Message-Id: <-50150-140603033834-22889-vh61q0aieRsroJAB2dY4Vg .. server.ccl.net> X-Original-From: Mark Blitz Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 3 Jun 2014 08:38:23 +0100 MIME-Version: 1.0 Sent to CCL by: Mark Blitz [M.Blitz(0)leeds.ac.uk] In order to do RRKM calculations you use the zero point energy of the reagent and the transition-state in order to calculate the density of states and sum of states, respectively. These ZPE energies are usually obtained from ab initio calculations. However, the measured Arrhenius parameters are related to the energy difference between the reagent and transition-state at the temperature of the experiment. So to compare experiment and theory requires a heat capacity calculation. If you are wanting to calculate rate constants from ab initio calculations in order to compare to experiment can I point you to our Master Equation solver MESMER: http://sourceforge.net/projects/mesmer/ In the manual the relationship between the various energies are explained, and there are a good number of examples that cover most reaction types. Regards, Mark -----Original Message----- > From: owner-chemistry+m.blitz==leeds.ac.uk(0)ccl.net [mailto:owner-chemistry+m.blitz==leeds.ac.uk(0)ccl.net] On Behalf Of bonoit bonoit ablux13^_^gmail.com Sent: 02 June 2014 14:04 To: Mark Blitz Subject: CCL: Critical energy using RRKM Sent to CCL by: "bonoit bonoit" [ablux13#gmail.com] Dear CCLers, I would like to do some calculations of critical energy using RRKM theory. The given formulae for such calculation is as: E= Eclassical + sum (...) My question is about this E classical, what does it represent and how would I calculate it? Cordially, Bonoithttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jun 3 06:33:00 2014 From: "Varun Kundi chemvarun_-_gmail.com" To: CCL Subject: CCL:G: Theory used in Gaussian for First Hyperpolarisability Calculations Message-Id: <-50151-140603063114-21880-ZCg3++9KokfNLXwJZB+0Qg]^[server.ccl.net> X-Original-From: "Varun Kundi" Date: Tue, 3 Jun 2014 06:31:13 -0400 Sent to CCL by: "Varun Kundi" [chemvarun+/-gmail.com] Dear all, I am calculating static first hyperpolarisability using G09W A-2. I want to know which theory is being used by gaussian for hyperpolarisability calculations? Is it Quadratic response theory working behind or something else? Thanks in advance. From owner-chemistry@ccl.net Tue Jun 3 07:07:00 2014 From: "Marcel Swart marcel.swart^icrea.cat" To: CCL Subject: CCL: DFT14poll Message-Id: <-50152-140603062735-21726-OLa+L/rnjL0VdAXo3nVw8Q^server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_22FC07C8-B9C6-434E-A09F-08597FA6E7B8" Date: Tue, 3 Jun 2014 12:28:12 +0200 Mime-Version: 1.0 (Mac OS X Mail 7.3 \(1878.2\)) Sent to CCL by: Marcel Swart [marcel.swart[]icrea.cat] --Apple-Mail=_22FC07C8-B9C6-434E-A09F-08597FA6E7B8 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 The Web-of-Science citations of the different functionals was given from = 2010-2012, and can be followed during the years. This is of course a rough measure, = because many papers do not cite correctly the original paper. Two good examples = are e.g. B3LYP where many papers reference only Becke=92s 1993 paper (B3PW91), = but not Stephens 1994 (B3LYP). (I think it would be appropriate to cite both = for B3LYP) For PBE0 (PBE1PBE) there is a total of three papers that are often = cited. (see http://www.marcelswart.eu/dft-poll/references.html for a list of = references, and please send me corrections if there are errors or omissions) For the citations mentioned above (see 2010-2012 news items) I have = simply taken a search term =93functionalname and dft=94 as topic within Web of = Science. Last year the five most-cited functionals (B3LYP, PBE, LDA, PW91, PBE0) did make = up the top five of the Primera Divisi=F3. Marcel On 03 Jun 2014, at 09:31, Jean-Pierre DJUKIC djukic^^^unistra.fr = wrote: > Sent to CCL by: Jean-Pierre DJUKIC [djukic..unistra.fr] > This is an interesting poll. Quite informative of how "usage" is = evolving in a context of intense development of methods and views. >=20 > Popularity does not mean anything else but a measure of usage/or = willingness to use based on a declaration (the answer to the poll may be = different from the (f)actual practice) and an indirect gauge of the = state of awareness of a community. > Studying this factor is of some epistemologic meaning to those who = will study in say 20 yrs the process of integration of QC in the = treatment of "real (lab) life" problems ! >=20 > As far as I understand the poll is not compared to the actual = statistical occurence of methods in the literature/year ? >=20 > Do we know how these two "measures" overlap ? >=20 > JPD =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Prof. Dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart__icrea.cat marcel.swart__udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_22FC07C8-B9C6-434E-A09F-08597FA6E7B8 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252

The Web-of-Science citations of the different = functionals was given from 2010-2012,

and can be followed = during the years. This is of course a rough measure, = because

many papers do not cite correctly the original paper. = Two good examples are e.g.

B3LYP where many papers reference = only Becke=92s 1993 paper (B3PW91), but

not Stephens 1994 = (B3LYP). (I think it would be appropriate to cite both for = B3LYP)

For PBE0 (PBE1PBE) there is a total of = three papers that are often cited.

(see http://www.mar= celswart.eu/dft-poll/references.html for a list of = references,

and please send me corrections if there are = errors or omissions)

For the citations = mentioned above (see 2010-2012 news items) I have simply = taken

a search term =93functionalname and dft=94 as topic = within Web of Science. Last year

the five most-cited = functionals (B3LYP, PBE, LDA, PW91, PBE0) did make up the

top = five of the Primera = Divisi=F3.

Marcel

On 03 = Jun 2014, at 09:31, Jean-Pierre DJUKIC djukic^^^unistra.fr <owner-chemistry__ccl.net> = wrote:

Sent to CCL by: Jean-Pierre DJUKIC = [djukic..unistra.fr]
This is an interesting poll. Quite informative of how = "usage" is evolving in a context of intense development of methods and = views.

Popularity does not mean anything else but = a measure of usage/or willingness to use based on a declaration (the = answer to the poll may be different from the (f)actual practice) and an = indirect gauge of the state of awareness of a community.
Studying this factor is of some = epistemologic meaning to those who will study in say 20 yrs the process = of integration of QC in the treatment of "real (lab) life" problems = !

As far as I understand the poll is not = compared to the actual statistical occurence of methods in the = literature/year ?

Do we know how these two "measures" overlap = ?

JPD

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Prof= . Dr. Marcel Swart

ICREA Research Professor at
Institut de = Qu=EDmica Computacional i Cat=E0lisi
Universitat de = Girona

Facultat de Ci=E8ncies
Campus Montilivi
17071 = Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart__icrea.cat
marcel.swart__udg.edu
web
http://www.marcelswart.eu
vCard<= div>

= --Apple-Mail=_22FC07C8-B9C6-434E-A09F-08597FA6E7B8-- From owner-chemistry@ccl.net Tue Jun 3 08:07:00 2014 From: "Dillen, Jan jlmd^sun.ac.za JLMD^sun.ac.za" To: CCL Subject: CCL: DFT14poll Message-Id: <-50153-140603040502-1102-DwZQaq5Y+6ajVz7UfU567g%%server.ccl.net> X-Original-From: "Dillen, Jan " Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_75B8033CA570F14DB89D5F816B3E489D39CAC243STBEXMB02stbsun_" Date: Tue, 3 Jun 2014 08:04:18 +0000 MIME-Version: 1.0 Sent to CCL by: "Dillen, Jan [jlmd_-_sun.ac.za]" --_000_75B8033CA570F14DB89D5F816B3E489D39CAC243STBEXMB02stbsun_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable >> (because, against all basic principles of science, the community often = just follows blindly a fashion). And after the poll, God said: "let there be light". Jan Dillen The integrity and confidentiality of this email is governed by these terms = / Hierdie terme bepaal die integriteit en vertroulikheid van hierdie epos. = http://www.sun.ac.za/emaildisclaimer --_000_75B8033CA570F14DB89D5F816B3E489D39CAC243STBEXMB02stbsun_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

>> (because, against all basic principles of science, the community often jus= t follows blindly a fashion).

&= nbsp;

And after the poll, God said: &qu= ot;let there be light".

Jan Dillen

The integrity and confidentiality of this email is governed by these terms = / Hierdie terme bepaal die integriteit en vertroulikheid van hierdie epos. = http://www.sun.ac.za/emaildisclaimer --_000_75B8033CA570F14DB89D5F816B3E489D39CAC243STBEXMB02stbsun_-- From owner-chemistry@ccl.net Tue Jun 3 11:19:00 2014 From: "Andras Borosy andras.borosy-#-givaudan.com" To: CCL Subject: CCL: DFT14poll Message-Id: <-50154-140603095057-32705-ilekpjMYC5GwkMMh2sE3RA]![server.ccl.net> X-Original-From: Andras Borosy Content-Type: multipart/alternative; boundary="=_alternative 004C108CC1257CEC_=" Date: Tue, 3 Jun 2014 15:50:51 +0200 MIME-Version: 1.0 Sent to CCL by: Andras Borosy [andras.borosy|a|givaudan.com] This is a multipart message in MIME format. --=_alternative 004C108CC1257CEC_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable :-) With some scientific support: http://en.wikipedia.org/wiki/Wisdom=5Fof=5Fthe=5Fcrowd Bestens, Andr=E1s > From: "Dillen, Jan jlmd^sun.ac.za JLMD^sun.ac.za"=20 To: "Borosy, Andras " ,=20 Date: 06/03/2014 03:27 PM Subject: CCL: DFT14poll Sent by: owner-chemistry+andras.borosy=3D=3Dgivaudan.com_-_ccl.net >> (because, against all basic principles of science, the community often = just follows blindly a fashion).=20 =20 And after the poll, God said: "let there be light". =20 Jan Dillen The integrity and confidentiality of this email is governed by these terms = / Hierdie terme bepaal die integriteit en vertroulikheid van hierdie epos. = http://www.sun.ac.za/emaildisclaimer=20 --=_alternative 004C108CC1257CEC_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable :-)

With some scientific support:

http://en.wikipedia.org/wiki/Wisdom=5Fof=5Fthe= =5Fcrowd

Bestens,

Andr=E1s

From: = "Dillen, Jan jlmd^sun.= ac.za JLMD^sun.ac.za" <owner-chemistry_-_ccl.net>
To: &n= bsp; "Borosy, Andras " <andras.borosy_-_givaudan.com>,
Date: = 06/03/2014 03:27 PM
Subject: &nbs= p; CCL: DFT14poll
Sent by: &nbs= p; owner-chemistry+andr= as.borosy=3D=3Dgivaudan.com_-_ccl.net

>> (because, against all basic principles of science, the community often just follows blindly a fashion).

And after the poll, God said: "let there be light".

Jan Dillen

The integrity and confidentiality of this email is gover= ned by these terms / Hierdie terme bepaal die integriteit en vertroulikheid van hierdie epos. http://www.sun.ac.za/emaildisclaimer
--=_alternative 004C108CC1257CEC_=-- From owner-chemistry@ccl.net Tue Jun 3 12:53:00 2014 From: "Mezei, Mihaly mihaly.mezei]-[mssm.edu" To: CCL Subject: CCL: DFT14poll Message-Id: <-50155-140603125137-7614-mDvFBOEXVmT5zj6uaZrJJg{=}server.ccl.net> X-Original-From: "Mezei, Mihaly" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_23B1335F43764D4EBFA3AC5C9FB1D10BBAF0FB4AExch2KXMbxEb4Ex_" Date: Tue, 3 Jun 2014 16:51:28 +0000 MIME-Version: 1.0 Sent to CCL by: "Mezei, Mihaly" [mihaly.mezei- -mssm.edu] --_000_23B1335F43764D4EBFA3AC5C9FB1D10BBAF0FB4AExch2KXMbxEb4Ex_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable > :-) > With some scientific support: > http://en.wikipedia.org/wiki/Wisdom_of_the_crowd :-) In a freshmen course at the Eotvos Lorand University in Budapest we were t= old about the conundrum of a Chinese emperor's tailor: he had to have the e= mperor's measure but could not get anywhere near to him let alone touch him= . So he decided to ask a large number of people what do the think the emper= or's measure are, and took the average. There was just one hitch: none of t= he people asked had ever seen the emperor. Mihaly Mezei Department of Structural and Chemical Biology, Icahn School of Medicine at = Mount Sinai Voice: (212) 659-5475 Fax: (212) 849-2456 WWW (MSSM home): http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id= =3D0000072500001497192632 WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei WWW (Department): http://www.mssm.edu/departments-and-institutes/structural= -and-chemical-biology --_000_23B1335F43764D4EBFA3AC5C9FB1D10BBAF0FB4AExch2KXMbxEb4Ex_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

> :-)

> With some scientific support:

> http://en.wikipedia.org/wiki/= Wisdom_of_the_crowd

:-)
In a freshmen course at th= e Eotvos Lorand University in Budapest we were told about the conundrum of = a Chinese emperor's tailor: he had to have the emperor's measure but could = not get anywhere near to him let alone touch him. So he decided to ask a large number of people what do t= he think the emperor's measure are, and took the average. There was just on= e hitch: none of the people asked had ever seen the emperor.

Mihaly Mezei

Department of Structural and Chemical Biology, Ica=
hn School of Medicine at Mount Sinai
Voice:  (212) 659-5475   Fax: (212)=
 849-2456
WWW (MSSM home): http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=3D000007=
2500001497192632
WWW (Lab home - software, publications): http://in=
ka.mssm.edu/~mezei
WWW (Department): http://www.mssm.edu/departments=
-and-institutes/structural-and-chemical-biology

--_000_23B1335F43764D4EBFA3AC5C9FB1D10BBAF0FB4AExch2KXMbxEb4Ex_-- From owner-chemistry@ccl.net Tue Jun 3 13:28:00 2014 From: "Robert Molt Jr r.molt.chemical.physics{=}gmail.com" To: CCL Subject: CCL: DFT14poll Message-Id: <-50156-140603124118-6896-EBDBcjz64yYBfQ+sGABRNA##server.ccl.net> X-Original-From: Robert Molt Jr Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 03 Jun 2014 12:41:05 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics:_:gmail.com] Is there some quality that the poll reveals to users, today, that could not be found by reading 2 or 3 review articles? Let the three biggest rival functionals be the Molt functional, the Richards functional, and the Bartlett functional. Molt, Richards, and Bartlett have all written review articles on performance of a broad set of functionals. If you read those 2 or 3 review articles, what would you not know from such a survey? Wisdom of the crowd is a concept that works when it does, and doesn't work when it doesn't. "Wisdom of the crowd" wasn't very good with slavery, vaccines, or whether the sun goes around the Earth. From owner-chemistry@ccl.net Tue Jun 3 14:03:00 2014 From: "Susi Lehtola susi.lehtola===alumni.helsinki.fi" To: CCL Subject: CCL: DFT14poll Message-Id: <-50157-140603132359-21811-60meXA8KrFtopv+3HWiCbw^^^server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Tue, 3 Jun 2014 20:23:38 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola|-|alumni.helsinki.fi] On Tue, 3 Jun 2014 15:50:51 +0200 "Andras Borosy andras.borosy-#-givaudan.com" wrote: > With some scientific support: > > http://en.wikipedia.org/wiki/Wisdom_of_the_crowd Don't forget the Stetson-Harrison method... which is still too popularly used for, e.g., picking basis sets and model chemistries. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Research Associate susi.lehtola^alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola^alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Tue Jun 3 16:09:00 2014 From: "Sebastian Kozuch seb.kozuch- -gmail.com" To: CCL Subject: CCL: DFT14poll Message-Id: <-50158-140603155027-32562-V3CkL/1HyMQaUzGFjmGeMQ],[server.ccl.net> X-Original-From: Sebastian Kozuch Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 03 Jun 2014 14:50:18 -0500 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [seb.kozuch(a)gmail.com] I beg to differ with several opinions posted in this thread (and beg to agree with others). I think the scientific method was misguided at several points. First, let me say that I like very much the DFT poll. I find it funny and instructive. Still, 1) It doesn't tell which functional is better, but it tells which functional is liked or not. Obviously Michael Jackson is more popular than Arnold Schoenberg, and we would be severely stupid if we choose one instead of the other just because of its popularity. But we will be out of touch with the world if we don't know who Jackson was. We are not comparing the quality of dodecaphonic music with pop crap, we are just checking what the world is listening. 2) Regarding the matter of "authority", we are bombarded with the concept that we shouldn't have any in science. I (slightly) disagree. If Molt disproves Bartlett in a debate over coupled cluster based on experiments and facts, then the "argumentum ab auctoritate" ("argument > from authority", thank you wikipedia) fails miserably. Facts are facts. However, if I don't know all the facts, only the opinion of Molt and Bartlett, then I will TRUST the latter more, since he has been at the top of the coupled cluster arena since the creation of the world. This is not blindly following the authority, but just being pragmatic. 3) Functionals can be good or bad, but they always have their niche. Double-hybrids have a great accuracy and robustness, but they are notoriously slow. Pure GGA are usually inaccurate, but much faster. B3LYP was superseded a long time ago, but it has a huge historical impact (and still works well for specific uses). The poll does not deal with this matter, so the idea of Rzepa is very constructive. But again, if you mistake popularity with quality, then clearly Schoenberg is not for you. 4) For all the purists that hate the poll, I have one thing to say: You are BORING! Yes, it is not scientifically sound, epistemologically correct, platonically unsullied. But at least it is fun. We should appreciate fun in chemistry. We should welcome, embrace, favour and encourage fun in our grey little world. Sadly "fun" and "science" doesn't go hand by hand according to some people. To them, I can bring a dialogue from the film "The name of the Rose": Jorge de Burgos: Laughter is a devilish wind which deforms the lineaments of the face and makes men look like monkeys. William of Baskerville: Monkeys do not laugh. Laughter is particular to men. Jorge de Burgos: As is sin. Christ never laughed. William of Baskerville: Can we be so sure? Jorge de Burgos: There is nothing in the Scriptures to say that he did. William of Baskerville: And there's nothing in the Scriptures to say that he did not. Or, as the Joker cunningly said: "Why so serious?" Cheers, Sebastian On 6/3/2014 11:41 AM, Robert Molt Jr r.molt.chemical.physics{=}gmail.com wrote: > > Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics:_:gmail.com] > Is there some quality that the poll reveals to users, today, that > could not be found by reading 2 or 3 review articles? > > Let the three biggest rival functionals be the Molt functional, the > Richards functional, and the Bartlett functional. Molt, Richards, and > Bartlett have all written review articles on performance of a broad > set of functionals. If you read those 2 or 3 review articles, what > would you not know from such a survey? > > Wisdom of the crowd is a concept that works when it does, and doesn't > work when it doesn't. "Wisdom of the crowd" wasn't very good with > slavery, vaccines, or whether the sun goes around the Earth. > >